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PUBCHEM-ZINC03626346

 MMsINC code: MMs03025933
Type: Neutral
Formula: C16H15N5O4
SMILES:   Oc1ccc(cc1)C=1NC=2N(C=1)C(=O)c1ncn(c1N=2)COCCO
InChI:   InChI=1/C16H15N5O4/c22-5-6-25-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(23)4-2-10/h1-4,7-8,22-23H,5-6,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.327 g/mol  logS: -2.4276  SlogP: 0.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0072978  Sterimol/B1: 2.43559  Sterimol/B2: 2.89132  Sterimol/B3: 2.94733
  Sterimol/B4: 6.84201  Sterimol/L: 20.0437 
 
 Surface and Volume Properties
  Accessible surface: 583.419  Positive charged surface: 387.767  Negative charged surface: 195.652  Volume: 298.75
  Hydrophobic surface: 365.834  Hydrophilic surface: 217.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.