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PUBCHEM-ZINC05335278

 MMsINC code: MMs03243197
Type: Neutral
Formula: C9H14N4O2
SMILES:   O=[N+]([O-])c1ccc(NCCCN)cc1N
InChI:   InChI=1/C9H14N4O2/c10-4-1-5-12-7-2-3-9(13(14)15)8(11)6-7/h2-3,6,12H,1,4-5,10-11H2

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Potential Energy
Epot(MMFF94)=60.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -1.58558  SlogP: 0.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016813  Sterimol/B1: 2.43918  Sterimol/B2: 2.49546  Sterimol/B3: 2.99477
  Sterimol/B4: 4.98722  Sterimol/L: 14.9588 
 
 Surface and Volume Properties
  Accessible surface: 430.406  Positive charged surface: 282.214  Negative charged surface: 148.192  Volume: 198
  Hydrophobic surface: 215.511  Hydrophilic surface: 214.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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


MMs03243198
PUBCHEM-ZINC05335278