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NIH-ZINC06578120

 MMsINC code: MMs02542490
Type: Neutral
Formula: C25H19N5O2
SMILES:   o1cccc1CN1C(Nc2cc3nc([nH]c3cc2)-c2cccnc2)c2c(cccc2)C1=O
InChI:   InChI=1/C25H19N5O2/c31-25-20-8-2-1-7-19(20)24(30(25)15-18-6-4-12-32-18)27-17-9-10-21-22(13-17)29-23(28-21)16-5-3-11-26-14-16/h1-14,24,27H,15H2,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.46 g/mol  logS: -6.38564  SlogP: 5.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917552  Sterimol/B1: 2.19477  Sterimol/B2: 2.97163  Sterimol/B3: 6.19465
  Sterimol/B4: 9.47907  Sterimol/L: 18.8683 
 
 Surface and Volume Properties
  Accessible surface: 689.173  Positive charged surface: 406.294  Negative charged surface: 282.879  Volume: 395.5
  Hydrophobic surface: 584.654  Hydrophilic surface: 104.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.