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PUBCHEM-ZINC06379725

 MMsINC code: MMs03693055
Type: Neutral
Formula: C7H15N3O2
SMILES:   OC(=O)C(N=C(N)N)CCCC
InChI:   InChI=1/C7H15N3O2/c1-2-3-4-5(6(11)12)10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -1.46634  SlogP: -0.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149629  Sterimol/B1: 3.11748  Sterimol/B2: 3.11872  Sterimol/B3: 3.95449
  Sterimol/B4: 5.88322  Sterimol/L: 10.8556 
 
 Surface and Volume Properties
  Accessible surface: 394.517  Positive charged surface: 288.108  Negative charged surface: 106.409  Volume: 171.375
  Hydrophobic surface: 152.632  Hydrophilic surface: 241.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.