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SIAL-ZINC04762439

 MMsINC code: MMs03924833
Type: Neutral
Formula: C6H13N3O2
SMILES:   O=C(NCCC(=O)N)C(N)C
InChI:   InChI=1/C6H13N3O2/c1-4(7)6(11)9-3-2-5(8)10/h4H,2-3,7H2,1H3,(H2,8,10)(H,9,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.189 g/mol  logS: 0.05784  SlogP: -1.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449923  Sterimol/B1: 2.19829  Sterimol/B2: 2.51252  Sterimol/B3: 3.46912
  Sterimol/B4: 4.76761  Sterimol/L: 12.7969 
 
 Surface and Volume Properties
  Accessible surface: 370.688  Positive charged surface: 267.367  Negative charged surface: 103.321  Volume: 154.125
  Hydrophobic surface: 140.391  Hydrophilic surface: 230.297
 
 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


MMs03924834
SIAL-ZINC04762439