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NCID-ZINC01652541

MMsINC code: MMs02291741

Type: Neutral
Formula: C14H15N4+
SMILES:   [NH2+]=C1NC=Nc2[nH]c(C)c(c12)Cc1ccccc1
InChI:   InChI=1/C14H14N4/c1-9-11(7-10-5-3-2-4-6-10)12-13(15)16-8-17-14(12)18-9/h2-6,8H,7H2,1H3,(H3,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -3.1349  SlogP: 0.68259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15385  Sterimol/B1: 3.19816  Sterimol/B2: 3.28401  Sterimol/B3: 3.6467
  Sterimol/B4: 6.56391  Sterimol/L: 13.0965 
 
 Surface and Volume Properties
  Accessible surface: 447.494  Positive charged surface: 302.987  Negative charged surface: 144.507  Volume: 239.75
  Hydrophobic surface: 297.326  Hydrophilic surface: 150.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02291742
NCID-ZINC01652541