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IBS-ZINC01469139

 MMsINC code: MMs01769992
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)-c1ccc(cc1)CC(C
)C
InChI:   InChI=1/C21H21N5O3/c1-14(2)11-15-3-7-17(8-4-15)19-12-20(24-23-19)21(27)25-22-13-16-5-9-18(10-6-16)26(28)29/h3-10,12-14H,11H2,1-2H3,(H,23,24)(H,25,27)/b22-13+

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Potential Energy
Epot(MMFF94)=111.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -7.3321  SlogP: 3.94727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106812  Sterimol/B1: 3.21627  Sterimol/B2: 3.27877  Sterimol/B3: 3.34353
  Sterimol/B4: 4.85593  Sterimol/L: 24.7535 
 
 Surface and Volume Properties
  Accessible surface: 693.121  Positive charged surface: 373.711  Negative charged surface: 319.41  Volume: 369.5
  Hydrophobic surface: 428.214  Hydrophilic surface: 264.907
 
 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.