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NCID-ZINC04946178

 MMsINC code: MMs02417847
Type: Neutral
Formula: C4H9N3O2
SMILES:   O=C(N\C=N/O)CCN
InChI:   InChI=1/C4H9N3O2/c5-2-1-4(8)6-3-7-9/h3,9H,1-2,5H2,(H,6,7,8)

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Potential Energy
Epot(MMFF94)=2.91986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: 0.5648  SlogP: -1.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282931  Sterimol/B1: 2.33521  Sterimol/B2: 2.3606  Sterimol/B3: 2.39771
  Sterimol/B4: 3.88262  Sterimol/L: 11.7756 
 
 Surface and Volume Properties
  Accessible surface: 317.537  Positive charged surface: 232.243  Negative charged surface: 85.2944  Volume: 121.875
  Hydrophobic surface: 96.7296  Hydrophilic surface: 220.8074
 
 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


MMs02417848
NCID-ZINC04946178