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NCID-ZINC01762424

 MMsINC code: MMs02368080
Type: Neutral
Formula: C13H14N7O+
SMILES:   O=C(N)c1ccc[n+](c1)CCc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C13H13N7O/c14-11-10-13(17-7-16-10)19-9(18-11)3-5-20-4-1-2-8(6-20)12(15)21/h1-2,4,6-7H,3,5H2,(H4-,14,15,16,17,18,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.303 g/mol  logS: -2.02887  SlogP: -0.16943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150876  Sterimol/B1: 2.50108  Sterimol/B2: 2.68176  Sterimol/B3: 2.82
  Sterimol/B4: 6.96334  Sterimol/L: 16.7339 
 
 Surface and Volume Properties
  Accessible surface: 509.796  Positive charged surface: 385.602  Negative charged surface: 124.195  Volume: 255.625
  Hydrophobic surface: 229.588  Hydrophilic surface: 280.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.