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ASINEX-ZINC02857533

 MMsINC code: MMs00279481
Type: Neutral
Formula: C20H19N5O2
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3nc[nH]n3)cc1)cc(cc2)C(CC)C
InChI:   InChI=1/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -7.12044  SlogP: 4.3787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01811  Sterimol/B1: 2.36319  Sterimol/B2: 3.34228  Sterimol/B3: 4.95495
  Sterimol/B4: 5.19021  Sterimol/L: 22.4661 
 
 Surface and Volume Properties
  Accessible surface: 646.372  Positive charged surface: 419.577  Negative charged surface: 226.795  Volume: 341.625
  Hydrophobic surface: 434.078  Hydrophilic surface: 212.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.