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NCID-ZINC04353635

 MMsINC code: MMs02383875
Type: Neutral
Formula: C11H18N6
SMILES:   [nH]1c2c(nc(nc2N(C)C)NCCCC)nc1
InChI:   InChI=1/C11H18N6/c1-4-5-6-12-11-15-9-8(13-7-14-9)10(16-11)17(2)3/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -3.15301  SlogP: 1.6309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270836  Sterimol/B1: 2.92941  Sterimol/B2: 3.02038  Sterimol/B3: 4.38789
  Sterimol/B4: 5.86574  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 485.202  Positive charged surface: 414.583  Negative charged surface: 70.6188  Volume: 236.75
  Hydrophobic surface: 357.961  Hydrophilic surface: 127.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.