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PUBCHEM-ZINC06651596

 MMsINC code: MMs03834491
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)Cc2nc1
InChI:   InChI=1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.6762  SlogP: -1.88703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781744  Sterimol/B1: 2.30734  Sterimol/B2: 3.3096  Sterimol/B3: 3.34003
  Sterimol/B4: 5.63286  Sterimol/L: 14.0965 
 
 Surface and Volume Properties
  Accessible surface: 454.075  Positive charged surface: 331.537  Negative charged surface: 122.538  Volume: 234.375
  Hydrophobic surface: 197.039  Hydrophilic surface: 257.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.