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PUBCHEM-ZINC06093700

 MMsINC code: MMs03539881
Type: Neutral
Formula: C10H11N3O2
SMILES:   OC(=O)C(N)Cc1c2cccnc2[nH]c1
InChI:   InChI=1/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -1.84849  SlogP: 0.51727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670602  Sterimol/B1: 2.51936  Sterimol/B2: 2.75157  Sterimol/B3: 3.35481
  Sterimol/B4: 6.12887  Sterimol/L: 12.9261 
 
 Surface and Volume Properties
  Accessible surface: 396.123  Positive charged surface: 269.013  Negative charged surface: 123.212  Volume: 190.75
  Hydrophobic surface: 196.836  Hydrophilic surface: 199.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.