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ENAMINE-ZINC04518089

 MMsINC code: MMs01545498
Type: Neutral
Formula: C19H15N5O3
SMILES:   O=C(N\N=C\c1ccccc1[N+](=O)[O-])c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C19H15N5O3/c25-19(23-20-11-13-6-2-4-8-16(13)24(26)27)18-15-10-9-12-5-1-3-7-14(12)17(15)21-22-18/h1-8,11H,9-10H2,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=128.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.361 g/mol  logS: -5.84487  SlogP: 2.84734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445887  Sterimol/B1: 2.69978  Sterimol/B2: 3.10818  Sterimol/B3: 4.45719
  Sterimol/B4: 4.83109  Sterimol/L: 19.8352 
 
 Surface and Volume Properties
  Accessible surface: 606.411  Positive charged surface: 327.385  Negative charged surface: 279.027  Volume: 321.625
  Hydrophobic surface: 393.093  Hydrophilic surface: 213.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.