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PUBCHEM-ZINC06553794

 MMsINC code: MMs03792550
Type: Neutral
Formula: C19H17N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1n[nH]c(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H17N5O3/c1-12-3-6-15(9-13(12)2)17-10-18(22-21-17)19(25)23-20-11-14-4-7-16(8-5-14)24(26)27/h3-11H,1-2H3,(H,21,22)(H,23,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -6.26036  SlogP: 3.36564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00190195  Sterimol/B1: 2.10309  Sterimol/B2: 2.51216  Sterimol/B3: 3.16835
  Sterimol/B4: 5.13245  Sterimol/L: 22.7129 
 
 Surface and Volume Properties
  Accessible surface: 649.377  Positive charged surface: 325.503  Negative charged surface: 323.874  Volume: 334
  Hydrophobic surface: 421.166  Hydrophilic surface: 228.211
 
 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.