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PUBCHEM-ZINC06762435

 MMsINC code: MMs03855832
Type: Neutral
Formula: C16H22N4O3
SMILES:   OC(=O)C(NC1N(N=C(C1)c1ncccc1)C(=O)C)CC(C)C
InChI:   InChI=1/C16H22N4O3/c1-10(2)8-14(16(22)23)18-15-9-13(19-20(15)11(3)21)12-6-4-5-7-17-12/h4-7,10,14-15,18H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=80.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.09889  SlogP: 1.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109186  Sterimol/B1: 3.60145  Sterimol/B2: 4.42879  Sterimol/B3: 4.58094
  Sterimol/B4: 6.24208  Sterimol/L: 15.9263 
 
 Surface and Volume Properties
  Accessible surface: 570.272  Positive charged surface: 390.226  Negative charged surface: 180.045  Volume: 309.5
  Hydrophobic surface: 403.633  Hydrophilic surface: 166.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03855833
PUBCHEM-ZINC06762435