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NCID-ZINC01603807

 MMsINC code: MMs02256420
Type: Neutral
Formula: C10H12Br2N4O2
SMILES:   BrC(CN1C(=O)c2n(cnc2N(C)C1=O)C)CBr
InChI:   InChI=1/C10H12Br2N4O2/c1-14-5-13-8-7(14)9(17)16(4-6(12)3-11)10(18)15(8)2/h5-6H,3-4H2,1-2H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.14564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.04 g/mol  logS: -2.87539  SlogP: 2.3696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727547  Sterimol/B1: 1.969  Sterimol/B2: 2.86664  Sterimol/B3: 4.04809
  Sterimol/B4: 7.88903  Sterimol/L: 13.6793 
 
 Surface and Volume Properties
  Accessible surface: 480.862  Positive charged surface: 295.938  Negative charged surface: 184.924  Volume: 260.25
  Hydrophobic surface: 271.545  Hydrophilic surface: 209.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.