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PUBCHEM-ZINC06360423

 MMsINC code: MMs03686137
Type: Neutral
Formula: C7H15N3O2
SMILES:   OC(=O)C(N)CCCCC(N)=N
InChI:   InChI=1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=18.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.24429  SlogP: -0.10533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618965  Sterimol/B1: 2.56266  Sterimol/B2: 3.06954  Sterimol/B3: 3.26215
  Sterimol/B4: 3.82991  Sterimol/L: 13.2727 
 
 Surface and Volume Properties
  Accessible surface: 386.164  Positive charged surface: 274.635  Negative charged surface: 111.53  Volume: 169.375
  Hydrophobic surface: 125.773  Hydrophilic surface: 260.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03686138
PUBCHEM-ZINC06360423