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IBS-ZINC02437814

 MMsINC code: MMs01864207
Type: Neutral
Formula: C7H10N4O3
SMILES:   O=C1N=C(N)C=CN1CC(N)C(O)=O
InChI:   InChI=1/C7H10N4O3/c8-4(6(12)13)3-11-2-1-5(9)10-7(11)14/h1-2,4H,3,8H2,(H,12,13)(H2,9,10,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.182 g/mol  logS: -0.19502  SlogP: -1.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731862  Sterimol/B1: 2.58806  Sterimol/B2: 2.92571  Sterimol/B3: 3.27613
  Sterimol/B4: 4.79372  Sterimol/L: 12.5245 
 
 Surface and Volume Properties
  Accessible surface: 372.19  Positive charged surface: 239.476  Negative charged surface: 132.714  Volume: 168.875
  Hydrophobic surface: 110.662  Hydrophilic surface: 261.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.