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NANOSIN-ZINC04645214

 MMsINC code: MMs02208850
Type: Neutral
Formula: C10H10N4O2
SMILES:   OC(=O)c1ncn(c1)CNc1cccnc1
InChI:   InChI=1/C10H10N4O2/c15-10(16)9-5-14(7-13-9)6-12-8-2-1-3-11-4-8/h1-5,7,12H,6H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=56.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -0.04359  SlogP: 1.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606384  Sterimol/B1: 2.48398  Sterimol/B2: 3.51673  Sterimol/B3: 3.5717
  Sterimol/B4: 4.44671  Sterimol/L: 15.3864 
 
 Surface and Volume Properties
  Accessible surface: 428.987  Positive charged surface: 291.774  Negative charged surface: 137.213  Volume: 198.5
  Hydrophobic surface: 259.792  Hydrophilic surface: 169.195
 
 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


MMs02208851
NANOSIN-ZINC04645214