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PUBCHEM-ZINC06521357

 MMsINC code: MMs03779753
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(COCc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H19N5O4/c1-11-8-22(17(24)19-16(11)23)15-7-13(20-21-18)14(26-15)10-25-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3,(H,19,23,24)/t13-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=47.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.77465  SlogP: 2.7191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856598  Sterimol/B1: 2.46224  Sterimol/B2: 2.46902  Sterimol/B3: 5.11857
  Sterimol/B4: 10.3306  Sterimol/L: 16.6053 
 
 Surface and Volume Properties
  Accessible surface: 623.006  Positive charged surface: 355.186  Negative charged surface: 267.82  Volume: 325.75
  Hydrophobic surface: 422.237  Hydrophilic surface: 200.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.