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CHEMDIV-ZINC06799705

 MMsINC code: MMs01028178
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCC)C
InChI:   InChI=1/C12H16N4O2/c1-3-6-13-11(17)9(2)16-12(18)10-5-4-7-15(10)8-14-16/h4-5,7-9H,3,6H2,1-2H3,(H,13,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.58305  SlogP: 0.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778274  Sterimol/B1: 2.20609  Sterimol/B2: 3.60739  Sterimol/B3: 4.12189
  Sterimol/B4: 5.50747  Sterimol/L: 16.4382 
 
 Surface and Volume Properties
  Accessible surface: 488.673  Positive charged surface: 319.367  Negative charged surface: 169.306  Volume: 239.375
  Hydrophobic surface: 317.628  Hydrophilic surface: 171.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.