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NANOSIN-ZINC04751060

 MMsINC code: MMs02212059
Type: Neutral
Formula: C24H19N5O
SMILES:   O=C(N\N=C/c1c2c(cc3c1cccc3)cccc2)CCn1nnc2c1cccc2
InChI:   InChI=1/C24H19N5O/c30-24(13-14-29-23-12-6-5-11-22(23)26-28-29)27-25-16-21-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)21/h1-12,15-16H,13-14H2,(H,27,30)/b25-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.45 g/mol  logS: -6.86806  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148814  Sterimol/B1: 2.64745  Sterimol/B2: 3.15437  Sterimol/B3: 6.12971
  Sterimol/B4: 8.71973  Sterimol/L: 16.5231 
 
 Surface and Volume Properties
  Accessible surface: 663.282  Positive charged surface: 341.927  Negative charged surface: 302.704  Volume: 375.375
  Hydrophobic surface: 537.448  Hydrophilic surface: 125.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.