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NANOSIN-ZINC00236206

MMsINC code: MMs02191055

Type: Neutral
Formula: C13H16N4
SMILES:   Nc1cc(ccc1N)Cc1cc(N)c(N)cc1
InChI:   InChI=1/C13H16N4/c14-10-3-1-8(6-12(10)16)5-9-2-4-11(15)13(17)7-9/h1-4,6-7H,5,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.299 g/mol  logS: -2.38478  SlogP: 1.60617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128026  Sterimol/B1: 2.68163  Sterimol/B2: 3.38396  Sterimol/B3: 3.95432
  Sterimol/B4: 5.65483  Sterimol/L: 13.0243 
 
 Surface and Volume Properties
  Accessible surface: 451.906  Positive charged surface: 319.829  Negative charged surface: 132.078  Volume: 227.625
  Hydrophobic surface: 235.573  Hydrophilic surface: 216.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 0  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.