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PUBCHEM-ZINC04533496

 MMsINC code: MMs03130712
Type: Neutral
Formula: C12H13N5O3
SMILES:   O1C(CO)C(O)CC1n1c2N=Cn3c(ncc3)-c2nc1
InChI:   InChI=1/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.268 g/mol  logS: -1.87268  SlogP: 0.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557294  Sterimol/B1: 2.9887  Sterimol/B2: 3.03818  Sterimol/B3: 3.45845
  Sterimol/B4: 4.60673  Sterimol/L: 15.2088 
 
 Surface and Volume Properties
  Accessible surface: 483.806  Positive charged surface: 358.133  Negative charged surface: 125.673  Volume: 240.375
  Hydrophobic surface: 265.346  Hydrophilic surface: 218.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.