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NANOSIN-ZINC01504965

 MMsINC code: MMs02194742
Type: Tautomer
Formula: C17H18N6
SMILES:   [nH]1c2c(nc1CCCc1[nH]c3c(n1)cc(N)cc3)cc(N)cc2
InChI:   InChI=1/C17H18N6/c18-10-4-6-12-14(8-10)22-16(20-12)2-1-3-17-21-13-7-5-11(19)9-15(13)23-17/h4-9H,1-3,18-19H2,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.373 g/mol  logS: -3.39585  SlogP: 2.77884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569676  Sterimol/B1: 2.95471  Sterimol/B2: 3.60884  Sterimol/B3: 4.27102
  Sterimol/B4: 5.28189  Sterimol/L: 17.5576 
 
 Surface and Volume Properties
  Accessible surface: 590.377  Positive charged surface: 413.817  Negative charged surface: 176.56  Volume: 295.5
  Hydrophobic surface: 380.771  Hydrophilic surface: 209.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1
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Parent related molecule:


MMs02194741
NANOSIN-ZINC01504965