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PUBCHEM-ZINC06072270

 MMsINC code: MMs03525133
Type: Neutral
Formula: C12H17N5O
SMILES:   O=C1N(C)C(=Cn2c1ccc2)CCCN=C(N)N
InChI:   InChI=1/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)

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Potential Energy
Epot(MMFF94)=1.05877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.302 g/mol  logS: -0.80636  SlogP: 0.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791336  Sterimol/B1: 2.44952  Sterimol/B2: 3.09549  Sterimol/B3: 3.94728
  Sterimol/B4: 6.45935  Sterimol/L: 15.2466 
 
 Surface and Volume Properties
  Accessible surface: 485.156  Positive charged surface: 327.138  Negative charged surface: 158.018  Volume: 240.5
  Hydrophobic surface: 273.5  Hydrophilic surface: 211.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03525134
PUBCHEM-ZINC06072270