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CHEMDIV-ZINC02501581

 MMsINC code: MMs00882519
Type: Neutral
Formula: C16H16N4O3
SMILES:   O=C1N(CC(=O)NCCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H16N4O3/c21-14(18-6-3-8-19-9-7-17-11-19)10-20-15(22)12-4-1-2-5-13(12)16(20)23/h1-2,4-5,7,9,11H,3,6,8,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -2.60164  SlogP: 0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351233  Sterimol/B1: 2.38057  Sterimol/B2: 3.31837  Sterimol/B3: 4.41618
  Sterimol/B4: 4.67347  Sterimol/L: 19.3097 
 
 Surface and Volume Properties
  Accessible surface: 575.189  Positive charged surface: 380.047  Negative charged surface: 195.143  Volume: 291.375
  Hydrophobic surface: 412.385  Hydrophilic surface: 162.804
 
 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.