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NCID-ZINC01696275

 MMsINC code: MMs02327054
Type: Neutral
Formula: C7H10BrN3O2
SMILES:   BrC=1C(=O)N(C)C(=O)N(C)C=1NC
InChI:   InChI=1/C7H10BrN3O2/c1-9-5-4(8)6(12)11(3)7(13)10(5)2/h9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.08 g/mol  logS: -1.48185  SlogP: 0.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681388  Sterimol/B1: 2.44848  Sterimol/B2: 3.07408  Sterimol/B3: 4.51699
  Sterimol/B4: 5.23547  Sterimol/L: 10.9312 
 
 Surface and Volume Properties
  Accessible surface: 379.354  Positive charged surface: 255.952  Negative charged surface: 123.402  Volume: 182.875
  Hydrophobic surface: 287.541  Hydrophilic surface: 91.813
 
 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.