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NCID-ZINC01645548

 MMsINC code: MMs02286380
Type: Neutral
Formula: C15H13N3O4
SMILES:   O(C)c1ccccc1Cn1nc(O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C15H13N3O4/c1-22-14-5-3-2-4-10(14)9-17-13-7-6-11(18(20)21)8-12(13)15(19)16-17/h2-8H,9H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.11943  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935738  Sterimol/B1: 3.12406  Sterimol/B2: 3.53183  Sterimol/B3: 4.0173
  Sterimol/B4: 7.13064  Sterimol/L: 14.3021 
 
 Surface and Volume Properties
  Accessible surface: 506.045  Positive charged surface: 280.697  Negative charged surface: 220.729  Volume: 267.75
  Hydrophobic surface: 337.64  Hydrophilic surface: 168.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.