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NANOSIN-ZINC01508500

 MMsINC code: MMs02195848
Type: Neutral
Formula: C16H14N6O2
SMILES:   O1c2cc(ccc2OC1)C(Nc1ncccn1)Nc1ncccn1
InChI:   InChI=1/C16H14N6O2/c1-5-17-15(18-6-1)21-14(22-16-19-7-2-8-20-16)11-3-4-12-13(9-11)24-10-23-12/h1-9,14H,10H2,(H,17,18,21)(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.23103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.328 g/mol  logS: -3.38507  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707426  Sterimol/B1: 2.80327  Sterimol/B2: 3.04997  Sterimol/B3: 3.37975
  Sterimol/B4: 9.28487  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 548.849  Positive charged surface: 402.374  Negative charged surface: 146.475  Volume: 293.125
  Hydrophobic surface: 418.36  Hydrophilic surface: 130.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.