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KEYORGANICS-ZINC01405684

 MMsINC code: MMs02109154
Type: Neutral
Formula: C14H15N7O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1n2ncnc2NC2(NN=C(C12)C)C
InChI:   InChI=1/C14H15N7O2/c1-8-11-12(9-3-5-10(6-4-9)21(22)23)20-13(15-7-16-20)17-14(11,2)19-18-8/h3-7,11-12,19H,1-2H3,(H,15,16,17)/t11-,12-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.321 g/mol  logS: -3.40182  SlogP: 1.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350698  Sterimol/B1: 2.28058  Sterimol/B2: 4.86027  Sterimol/B3: 5.4188
  Sterimol/B4: 6.79942  Sterimol/L: 13.2356 
 
 Surface and Volume Properties
  Accessible surface: 504.611  Positive charged surface: 274.16  Negative charged surface: 230.451  Volume: 272.5
  Hydrophobic surface: 256.093  Hydrophilic surface: 248.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.