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PUBCHEM-ZINC06468902

 MMsINC code: MMs03750489
Type: Neutral
Formula: C7H18N4O
SMILES:   OC(C(N)CCCN=C(N)N)C
InChI:   InChI=1/C7H18N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h5-6,12H,2-4,8H2,1H3,(H4,9,10,11)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.61756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: -0.13065  SlogP: -1.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074177  Sterimol/B1: 2.55249  Sterimol/B2: 3.084  Sterimol/B3: 3.64429
  Sterimol/B4: 4.2035  Sterimol/L: 13.7608 
 
 Surface and Volume Properties
  Accessible surface: 406.059  Positive charged surface: 318.823  Negative charged surface: 87.2361  Volume: 181.25
  Hydrophobic surface: 164.75  Hydrophilic surface: 241.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03750490
PUBCHEM-ZINC06468902