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CHEMBLOCK-ZINC04625968

MMsINC code: MMs00565848

Type: Neutral
Formula: C17H20N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H18N6/c1-22(2)12-9-7-11(8-10-12)15-20-16(18)21-17-19-13-5-3-4-6-14(13)23(15)17/h3-10,15H,1-2H3,(H3,18,19,20,21)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-91.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -4.2205  SlogP: -0.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172114  Sterimol/B1: 2.13467  Sterimol/B2: 6.09222  Sterimol/B3: 6.09954
  Sterimol/B4: 6.32008  Sterimol/L: 13.4674 
 
 Surface and Volume Properties
  Accessible surface: 552.961  Positive charged surface: 429.797  Negative charged surface: 123.163  Volume: 306.625
  Hydrophobic surface: 391.896  Hydrophilic surface: 161.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00565849
CHEMBLOCK-ZINC04625968