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NCID-ZINC01699775

 MMsINC code: MMs02329744
Type: Neutral
Formula: C14H8Cl2N4O3
SMILES:   Clc1cc(NC(=O)n2ncc3c2cc([N+](=O)[O-])cc3)ccc1Cl
InChI:   InChI=1/C14H8Cl2N4O3/c15-11-4-2-9(5-12(11)16)18-14(21)19-13-6-10(20(22)23)3-1-8(13)7-17-19/h1-7H,(H,18,21)

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Potential Energy
Epot(MMFF94)=108.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.149 g/mol  logS: -5.87281  SlogP: 4.3315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175264  Sterimol/B1: 2.09939  Sterimol/B2: 3.92859  Sterimol/B3: 4.42677
  Sterimol/B4: 5.99676  Sterimol/L: 16.0461 
 
 Surface and Volume Properties
  Accessible surface: 533.742  Positive charged surface: 198.477  Negative charged surface: 329.857  Volume: 275.375
  Hydrophobic surface: 399.318  Hydrophilic surface: 134.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.