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NCID-ZINC01652056

 MMsINC code: MMs02291339
Type: Neutral
Formula: C3H9N3O
SMILES:   OCCNC(N)=N
InChI:   InChI=1/C3H9N3O/c4-3(5)6-1-2-7/h7H,1-2H2,(H4,4,5,6)

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Potential Energy
Epot(MMFF94)=-29.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.125 g/mol  logS: 0.29146  SlogP: -1.53823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746947  Sterimol/B1: 2.3413  Sterimol/B2: 2.55845  Sterimol/B3: 2.74147
  Sterimol/B4: 4.22888  Sterimol/L: 9.08023 
 
 Surface and Volume Properties
  Accessible surface: 283.685  Positive charged surface: 222.29  Negative charged surface: 61.395  Volume: 102.625
  Hydrophobic surface: 82.8082  Hydrophilic surface: 200.8768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02291340
NCID-ZINC01652056