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NCID-ZINC04775743

 MMsINC code: MMs02404275
Type: Neutral
Formula: C10H14N6O2
SMILES:   O1C(C)C(O)C(N)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H14N6O2/c1-4-7(17)5(11)10(18-4)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,11H2,1H3,(H2,12,13,14)/t4-,5-,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -1.38633  SlogP: -0.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809711  Sterimol/B1: 2.45275  Sterimol/B2: 2.79933  Sterimol/B3: 3.9868
  Sterimol/B4: 5.42875  Sterimol/L: 13.1052 
 
 Surface and Volume Properties
  Accessible surface: 437.48  Positive charged surface: 333.737  Negative charged surface: 103.743  Volume: 219.625
  Hydrophobic surface: 167.502  Hydrophilic surface: 269.978
 
 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.