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ACROSORGANICS-ZINC03860908

 MMsINC code: MMs00015631
Type: Ionized
Formula: C7H11N4O2+
SMILES:   O=[N+]([O-])c1ccc(nc1)NCC[NH3+]
InChI:   InChI=1/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.191 g/mol  logS: -0.69166  SlogP: -0.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179646  Sterimol/B1: 2.37396  Sterimol/B2: 2.37739  Sterimol/B3: 2.50747
  Sterimol/B4: 4.74822  Sterimol/L: 13.7872 
 
 Surface and Volume Properties
  Accessible surface: 390.063  Positive charged surface: 265.178  Negative charged surface: 124.884  Volume: 166.875
  Hydrophobic surface: 176.568  Hydrophilic surface: 213.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00015630
ACROSORGANICS-ZINC03860908