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NCID-ZINC04367258

 MMsINC code: MMs02384483
Type: Neutral
Formula: C13H16N5+
SMILES:   [NH2+]=C(Nc1ncc(cc1)C)Nc1ncc(cc1)C
InChI:   InChI=1/C13H15N5/c1-9-3-5-11(15-7-9)17-13(14)18-12-6-4-10(2)8-16-12/h3-8H,1-2H3,(H3,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -1.8556  SlogP: 0.73254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00503962  Sterimol/B1: 2.13071  Sterimol/B2: 2.52115  Sterimol/B3: 2.57606
  Sterimol/B4: 5.28534  Sterimol/L: 16.9586 
 
 Surface and Volume Properties
  Accessible surface: 492.966  Positive charged surface: 349.564  Negative charged surface: 143.403  Volume: 243.375
  Hydrophobic surface: 388.11  Hydrophilic surface: 104.856
 
 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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Ions/Tautomers related molecules


MMs02384484
NCID-ZINC04367258