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PUBCHEM-ZINC06523024

 MMsINC code: MMs03781235
Type: Neutral
Formula: C16H18N4O3
SMILES:   Oc1c2N=C(N)C3N(CC(C3)\C=C\C(=O)N)C(=O)c2ccc1C
InChI:   InChI=1/C16H18N4O3/c1-8-2-4-10-13(14(8)22)19-15(18)11-6-9(3-5-12(17)21)7-20(11)16(10)23/h2-5,9,11,22H,6-7H2,1H3,(H2,17,21)(H2,18,19)/b5-3+/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=90.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.6667  SlogP: 0.57512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460585  Sterimol/B1: 2.57203  Sterimol/B2: 4.1219  Sterimol/B3: 4.47636
  Sterimol/B4: 4.70455  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 551.035  Positive charged surface: 373.892  Negative charged surface: 177.143  Volume: 288.75
  Hydrophobic surface: 287.909  Hydrophilic surface: 263.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.