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PUBCHEM-ZINC05851635

 MMsINC code: MMs03417091
Type: Neutral
Formula: C15H13BrN4O
SMILES:   Brc1nc2N(c3ncccc3C(=O)N(c2cc1)C)C1CC1
InChI:   InChI=1/C15H13BrN4O/c1-19-11-6-7-12(16)18-14(11)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=116.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.2 g/mol  logS: -3.41492  SlogP: 3.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383439  Sterimol/B1: 2.86313  Sterimol/B2: 2.90372  Sterimol/B3: 6.4613
  Sterimol/B4: 7.24277  Sterimol/L: 11.5139 
 
 Surface and Volume Properties
  Accessible surface: 507.794  Positive charged surface: 274.104  Negative charged surface: 233.69  Volume: 280.375
  Hydrophobic surface: 422.045  Hydrophilic surface: 85.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.