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NCID-ZINC01575460

 MMsINC code: MMs02234285
Type: Neutral
Formula: C8H17N3O
SMILES:   O=C(N)C1(N(C)C)CCNCC1
InChI:   InChI=1/C8H17N3O/c1-11(2)8(7(9)12)3-5-10-6-4-8/h10H,3-6H2,1-2H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=48.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.244 g/mol  logS: -0.08631  SlogP: -0.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419925  Sterimol/B1: 2.89735  Sterimol/B2: 3.86567  Sterimol/B3: 4.4082
  Sterimol/B4: 4.60523  Sterimol/L: 9.81239 
 
 Surface and Volume Properties
  Accessible surface: 346.432  Positive charged surface: 304.1  Negative charged surface: 42.3324  Volume: 172.75
  Hydrophobic surface: 240.879  Hydrophilic surface: 105.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02234286
NCID-ZINC01575460