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NCID-ZINC01606779

 MMsINC code: MMs02258644
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1N=C(NC(C(O)=O)C)C=CN1
InChI:   InChI=1/C7H9N3O3/c1-4(6(11)12)9-5-2-3-8-7(13)10-5/h2-4H,1H3,(H,11,12)(H2,8,9,10,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=3.16019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.83087  SlogP: -0.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867521  Sterimol/B1: 2.30099  Sterimol/B2: 3.16552  Sterimol/B3: 3.72535
  Sterimol/B4: 4.77045  Sterimol/L: 11.6268 
 
 Surface and Volume Properties
  Accessible surface: 364.367  Positive charged surface: 212.751  Negative charged surface: 151.616  Volume: 159.375
  Hydrophobic surface: 141.321  Hydrophilic surface: 223.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02258645
NCID-ZINC01606779