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NCID-ZINC05106535

 MMsINC code: MMs02442502
Type: Neutral
Formula: C12H16N4O4
SMILES:   O(C)c1ncnc2n(cnc12)C1CC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4/c1-20-12-8-11(13-4-14-12)16(5-15-8)7-2-6(3-17)9(18)10(7)19/h4-7,9-10,17-19H,2-3H2,1H3/t6-,7+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.54691  SlogP: -0.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778445  Sterimol/B1: 2.85467  Sterimol/B2: 3.92848  Sterimol/B3: 4.04257
  Sterimol/B4: 4.18436  Sterimol/L: 15.9802 
 
 Surface and Volume Properties
  Accessible surface: 492.784  Positive charged surface: 410.826  Negative charged surface: 81.9581  Volume: 249.875
  Hydrophobic surface: 278.527  Hydrophilic surface: 214.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.