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PUBCHEM-ZINC04830578

 MMsINC code: MMs03176736
Type: Neutral
Formula: C11H14N4O3
SMILES:   O1C(n2c3ncnc(N)c3cc2)C(O)CC1CO
InChI:   InChI=1/C11H14N4O3/c12-9-7-1-2-15(10(7)14-5-13-9)11-8(17)3-6(4-16)18-11/h1-2,5-6,8,11,16-17H,3-4H2,(H2,12,13,14)/t6-,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -1.70975  SlogP: -0.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873218  Sterimol/B1: 2.42611  Sterimol/B2: 3.53528  Sterimol/B3: 3.71301
  Sterimol/B4: 6.11629  Sterimol/L: 13.8195 
 
 Surface and Volume Properties
  Accessible surface: 455.355  Positive charged surface: 343.316  Negative charged surface: 107.026  Volume: 223.5
  Hydrophobic surface: 215.076  Hydrophilic surface: 240.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.