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PUBCHEM-ZINC01549582

 MMsINC code: MMs02814216
Type: Neutral
Formula: C9H16N4O3
SMILES:   O=C(NCC(=O)N)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C9H16N4O3/c10-4-8(15)13-3-1-2-6(13)9(16)12-5-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.252 g/mol  logS: -0.35199  SlogP: -2.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067067  Sterimol/B1: 2.4407  Sterimol/B2: 2.53043  Sterimol/B3: 4.0467
  Sterimol/B4: 6.98955  Sterimol/L: 13.9065 
 
 Surface and Volume Properties
  Accessible surface: 450.619  Positive charged surface: 338.289  Negative charged surface: 112.33  Volume: 211.25
  Hydrophobic surface: 210.35  Hydrophilic surface: 240.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02814217
PUBCHEM-ZINC01549582