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NCID-ZINC05371204

 MMsINC code: MMs02455935
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(N)=CC(=O)c2nc1
InChI:   InChI=1/C11H14N4O5/c12-6-1-4(17)7-10(14-6)15(3-13-7)11-9(19)8(18)5(2-16)20-11/h1,3,5,8-9,11,16,18-19H,2H2,(H3,12,14,17)/t5-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.48078  SlogP: -2.0016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691486  Sterimol/B1: 3.0469  Sterimol/B2: 3.54237  Sterimol/B3: 3.86262
  Sterimol/B4: 4.73379  Sterimol/L: 13.6042 
 
 Surface and Volume Properties
  Accessible surface: 461.465  Positive charged surface: 321.264  Negative charged surface: 140.201  Volume: 233.375
  Hydrophobic surface: 169.091  Hydrophilic surface: 292.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.