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NCID-ZINC01733239

 MMsINC code: MMs02355748
Type: Neutral
Formula: C10H7BrN4O3
SMILES:   BrC1=C(N=C(NC1=O)N[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C10H7BrN4O3/c11-7-8(6-4-2-1-3-5-6)12-10(13-9(7)16)14-15(17)18/h1-5H,(H2,12,13,14,16)

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Potential Energy
Epot(MMFF94)=25.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.095 g/mol  logS: -4.60623  SlogP: 1.1261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583155  Sterimol/B1: 2.81962  Sterimol/B2: 2.92424  Sterimol/B3: 4.27376
  Sterimol/B4: 5.99267  Sterimol/L: 12.1049 
 
 Surface and Volume Properties
  Accessible surface: 434.969  Positive charged surface: 177.81  Negative charged surface: 257.158  Volume: 218.5
  Hydrophobic surface: 242.847  Hydrophilic surface: 192.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.