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PUBCHEM-ZINC01659855

 MMsINC code: MMs02818198
Type: Neutral
Formula: C14H17N5O2
SMILES:   O(C(=O)c1[nH]c(nc1N=NN(C)C)-c1ccccc1)CC
InChI:   InChI=1/C14H17N5O2/c1-4-21-14(20)11-13(17-18-19(2)3)16-12(15-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,15,16)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.323 g/mol  logS: -3.68969  SlogP: 2.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145118  Sterimol/B1: 2.33689  Sterimol/B2: 2.51104  Sterimol/B3: 2.51334
  Sterimol/B4: 11.7332  Sterimol/L: 14.9966 
 
 Surface and Volume Properties
  Accessible surface: 577.672  Positive charged surface: 412.602  Negative charged surface: 165.07  Volume: 281.125
  Hydrophobic surface: 482.658  Hydrophilic surface: 95.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.