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ENAMINE-ZINC01408246

 MMsINC code: MMs01239936
Type: Neutral
Formula: C14H15N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1n(ccc1)C)N)cccc2
InChI:   InChI=1/C14H14N6/c1-19-8-4-7-11(19)12-17-13(15)18-14-16-9-5-2-3-6-10(9)20(12)14/h2-8,12H,1H3,(H3,15,16,17,18)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-80.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.316 g/mol  logS: -2.80763  SlogP: 1.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195718  Sterimol/B1: 2.07785  Sterimol/B2: 2.85296  Sterimol/B3: 6.05563
  Sterimol/B4: 8.05075  Sterimol/L: 11.4045 
 
 Surface and Volume Properties
  Accessible surface: 478.937  Positive charged surface: 329.085  Negative charged surface: 149.852  Volume: 256.125
  Hydrophobic surface: 301.19  Hydrophilic surface: 177.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01239937
ENAMINE-ZINC01408246