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ENAMINE-ZINC05072029

 MMsINC code: MMs01583196
Type: Neutral
Formula: C18H15N5O4
SMILES:   O(C(=O)c1cccnc1)c1ccc(cc1)\C=N\NC(=O)c1[nH]nc(O)c1C
InChI:   InChI=1/C18H15N5O4/c1-11-15(21-23-16(11)24)17(25)22-20-9-12-4-6-14(7-5-12)27-18(26)13-3-2-8-19-10-13/h2-10H,1H3,(H,22,25)(H2,21,23,24)/b20-9+

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Potential Energy
Epot(MMFF94)=103.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.349 g/mol  logS: -3.09281  SlogP: 1.80182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181417  Sterimol/B1: 1.969  Sterimol/B2: 3.40782  Sterimol/B3: 3.63796
  Sterimol/B4: 6.49398  Sterimol/L: 22.7589 
 
 Surface and Volume Properties
  Accessible surface: 643.512  Positive charged surface: 398.508  Negative charged surface: 245.005  Volume: 327.125
  Hydrophobic surface: 400.074  Hydrophilic surface: 243.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01583197
ENAMINE-ZINC05072029