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PUBCHEM-ZINC03869966

 MMsINC code: MMs03079116
Type: Neutral
Formula: C3H7N3O2
SMILES:   OC(=O)CN=C(N)N
InChI:   InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.108 g/mol  logS: 0.09308  SlogP: -1.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901316  Sterimol/B1: 2.51245  Sterimol/B2: 2.90309  Sterimol/B3: 3.11814
  Sterimol/B4: 3.46559  Sterimol/L: 9.77064 
 
 Surface and Volume Properties
  Accessible surface: 281.305  Positive charged surface: 198.738  Negative charged surface: 82.5667  Volume: 99.875
  Hydrophobic surface: 37.4815  Hydrophilic surface: 243.8235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.