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CHEMBLOCK-ZINC00080311

 MMsINC code: MMs00494609
Type: Neutral
Formula: C7H13N4+
SMILES:   [N+](C)(C)(C)c1cnc(nc1)N
InChI:   InChI=1/C7H13N4/c1-11(2,3)6-4-9-7(8)10-5-6/h4-5H,1-3H3,(H2,8,9,10)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.209 g/mol  logS: -0.40739  SlogP: 0.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14919  Sterimol/B1: 2.37582  Sterimol/B2: 2.92809  Sterimol/B3: 4.31691
  Sterimol/B4: 4.7733  Sterimol/L: 10.4692 
 
 Surface and Volume Properties
  Accessible surface: 334.688  Positive charged surface: 297.771  Negative charged surface: 36.9171  Volume: 156.375
  Hydrophobic surface: 173.23  Hydrophilic surface: 161.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.