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PUBCHEM-ZINC05849529

 MMsINC code: MMs03415923
Type: Neutral
Formula: C9H15N3O3
SMILES:   O=C(NCC=O)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C9H15N3O3/c10-6-8(14)12-4-1-2-7(12)9(15)11-3-5-13/h5,7H,1-4,6,10H2,(H,11,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=66.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -0.10598  SlogP: -1.7488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736309  Sterimol/B1: 2.28584  Sterimol/B2: 3.06575  Sterimol/B3: 3.21653
  Sterimol/B4: 7.04318  Sterimol/L: 13.4264 
 
 Surface and Volume Properties
  Accessible surface: 432.516  Positive charged surface: 325.248  Negative charged surface: 107.268  Volume: 200.625
  Hydrophobic surface: 232.675  Hydrophilic surface: 199.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03415924
PUBCHEM-ZINC05849529