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ASINEX-ZINC00040079

MMsINC code: MMs00062481

Type: Neutral
Formula: C10H11BrN4O4
SMILES:   Brc1nc2N(C)C(=O)NC(=O)c2n1CCOC(=O)C
InChI:   InChI=1/C10H11BrN4O4/c1-5(16)19-4-3-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-21.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.126 g/mol  logS: -2.90198  SlogP: 0.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526651  Sterimol/B1: 3.27521  Sterimol/B2: 3.51344  Sterimol/B3: 3.91309
  Sterimol/B4: 6.32706  Sterimol/L: 14.7891 
 
 Surface and Volume Properties
  Accessible surface: 490.261  Positive charged surface: 274.184  Negative charged surface: 216.078  Volume: 246.375
  Hydrophobic surface: 301.128  Hydrophilic surface: 189.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.