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ASINEX-ZINC00390401

 MMsINC code: MMs00128180
Type: Neutral
Formula: C16H19N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)NCc1ccccc1)C
InChI:   InChI=1/C16H19N5O4/c1-20-13-12(14(24)19-16(20)25)21(8-11(23)9-22)15(18-13)17-7-10-5-3-2-4-6-10/h2-6,11,22-23H,7-9H2,1H3,(H,17,18)(H,19,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.15242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.359 g/mol  logS: -2.55534  SlogP: 0.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788913  Sterimol/B1: 2.02582  Sterimol/B2: 3.00461  Sterimol/B3: 4.20506
  Sterimol/B4: 10.7014  Sterimol/L: 15.9845 
 
 Surface and Volume Properties
  Accessible surface: 589.6  Positive charged surface: 407.988  Negative charged surface: 181.611  Volume: 311.625
  Hydrophobic surface: 365.166  Hydrophilic surface: 224.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.