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NANOSIN-ZINC01508875

 MMsINC code: MMs02196053
Type: Neutral
Formula: C10H10N4O2
SMILES:   OC(=O)c1nccn1CNc1cccnc1
InChI:   InChI=1/C10H10N4O2/c15-10(16)9-12-4-5-14(9)7-13-8-2-1-3-11-6-8/h1-6,13H,7H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=53.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: 0.27751  SlogP: 1.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109873  Sterimol/B1: 2.75501  Sterimol/B2: 4.28877  Sterimol/B3: 4.5307
  Sterimol/B4: 4.74737  Sterimol/L: 13.0829 
 
 Surface and Volume Properties
  Accessible surface: 417.811  Positive charged surface: 289.154  Negative charged surface: 128.657  Volume: 198.75
  Hydrophobic surface: 261.347  Hydrophilic surface: 156.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02196054
NANOSIN-ZINC01508875