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IBS-ZINC01507716

 MMsINC code: MMs01771160
Type: Neutral
Formula: C12H10BrN5O3
SMILES:   Brc1cn[nH]c1C(=O)N\N=C(/C)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10BrN5O3/c1-7(8-2-4-9(5-3-8)18(20)21)15-17-12(19)11-10(13)6-14-16-11/h2-6H,1H3,(H,14,16)(H,17,19)/b15-7-

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Potential Energy
Epot(MMFF94)=101.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.148 g/mol  logS: -4.31389  SlogP: 2.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437465  Sterimol/B1: 2.27902  Sterimol/B2: 2.799  Sterimol/B3: 2.86951
  Sterimol/B4: 9.12051  Sterimol/L: 14.3392 
 
 Surface and Volume Properties
  Accessible surface: 512.378  Positive charged surface: 214.347  Negative charged surface: 298.031  Volume: 264.125
  Hydrophobic surface: 328.337  Hydrophilic surface: 184.041
 
 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.