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PUBCHEM-ZINC06524852

 MMsINC code: MMs03782899
Type: Neutral
Formula: C10H13N3O4
SMILES:   O1C(C2OCC1(N1C=CC(=NC1=O)N)C2)CO
InChI:   InChI=1/C10H13N3O4/c11-8-1-2-13(9(15)12-8)10-3-6(16-5-10)7(4-14)17-10/h1-2,6-7,14H,3-5H2,(H2,11,12,15)/t6-,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -1.14597  SlogP: -0.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15883  Sterimol/B1: 2.64652  Sterimol/B2: 3.92646  Sterimol/B3: 4.5621
  Sterimol/B4: 4.81392  Sterimol/L: 12.7125 
 
 Surface and Volume Properties
  Accessible surface: 413.111  Positive charged surface: 292.225  Negative charged surface: 120.886  Volume: 204.875
  Hydrophobic surface: 204.952  Hydrophilic surface: 208.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.