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PUBCHEM-ZINC06110454

 MMsINC code: MMs03544110
Type: Ionized
Formula: C15H15N4O2+
SMILES:   O(N=C=O)Cc1ccc(cc1)-c1ccccc1NC(=[NH2+])N
InChI:   InChI=1/C15H14N4O2/c16-15(17)19-14-4-2-1-3-13(14)12-7-5-11(6-8-12)9-21-18-10-20/h1-8H,9H2,(H4,16,17,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.714392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.311 g/mol  logS: -4.14406  SlogP: 0.8731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0644056  Sterimol/B1: 2.56226  Sterimol/B2: 3.10125  Sterimol/B3: 3.78065
  Sterimol/B4: 8.39146  Sterimol/L: 16.0523 
 
 Surface and Volume Properties
  Accessible surface: 548.705  Positive charged surface: 357.466  Negative charged surface: 189.932  Volume: 273.375
  Hydrophobic surface: 287.891  Hydrophilic surface: 260.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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MMs03544109
PUBCHEM-ZINC06110454