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BACHEM-ZINC02047700

 MMsINC code: MMs00482708
Type: Neutral
Formula: C4H9N3O2
SMILES:   O=C(N)C(N)CC(=O)N
InChI:   InChI=1/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=16.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: 0.27906  SlogP: -2.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134374  Sterimol/B1: 2.54763  Sterimol/B2: 2.57202  Sterimol/B3: 3.27319
  Sterimol/B4: 4.28566  Sterimol/L: 9.84713 
 
 Surface and Volume Properties
  Accessible surface: 299.156  Positive charged surface: 205.525  Negative charged surface: 93.6302  Volume: 117.25
  Hydrophobic surface: 44.1262  Hydrophilic surface: 255.0298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00482709
BACHEM-ZINC02047700