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PUBCHEM-ZINC06436996

 MMsINC code: MMs03727327
Type: Neutral
Formula: C18H19BrN4O
SMILES:   Brc1cc2nc3c(cccc3C(=O)NCCN(C)C)c(N)c2cc1
InChI:   InChI=1/C18H19BrN4O/c1-23(2)9-8-21-18(24)14-5-3-4-13-16(20)12-7-6-11(19)10-15(12)22-17(13)14/h3-7,10H,8-9H2,1-2H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.281 g/mol  logS: -4.67539  SlogP: 3.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01455  Sterimol/B1: 2.35192  Sterimol/B2: 3.85301  Sterimol/B3: 5.57639
  Sterimol/B4: 7.3106  Sterimol/L: 17.5312 
 
 Surface and Volume Properties
  Accessible surface: 611.958  Positive charged surface: 373.23  Negative charged surface: 227.374  Volume: 332
  Hydrophobic surface: 509.17  Hydrophilic surface: 102.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03727328
PUBCHEM-ZINC06436996