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PUBCHEM-ZINC06468923

 MMsINC code: MMs03750518
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)=-6.29268 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: 0.0836994  Sterimol/B1: 3.04971  Sterimol/B2: 3.14295  Sterimol/B3: 3.26283
  Sterimol/B4: 4.0319  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 410.127  Positive charged surface: 323.03  Negative charged surface: 87.0966  Volume: 182.625
  Hydrophobic surface: 156.643  Hydrophilic surface: 253.484
 
 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


MMs03750519
PUBCHEM-ZINC06468923