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PUBCHEM-ZINC06382936

 MMsINC code: MMs03698362
Type: Neutral
Formula: C17H18N8
SMILES:   [nH]1c2cc(ccc2nc1CC1Nc2cc(ccc2N1)C(N)=N)C(N)=N
InChI:   InChI=1/C17H18N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6,14,22,24H,7H2,(H3,18,19)(H3,20,21)(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -3.99402  SlogP: 1.53721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761007  Sterimol/B1: 2.56892  Sterimol/B2: 2.97593  Sterimol/B3: 3.05037
  Sterimol/B4: 5.70818  Sterimol/L: 20.0099 
 
 Surface and Volume Properties
  Accessible surface: 577.087  Positive charged surface: 383.495  Negative charged surface: 193.592  Volume: 311.75
  Hydrophobic surface: 277.706  Hydrophilic surface: 299.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1
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Ions/Tautomers related molecules


MMs03698363
PUBCHEM-ZINC06382936