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NCID-ZINC04804234

 MMsINC code: MMs02408521
Type: Neutral
Formula: C10H14N6O4
SMILES:   OC(C(O)CO)C(O)\C=N/Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C10H14N6O4/c17-2-6(19)8(20)5(18)1-15-16-10-7-9(12-3-11-7)13-4-14-10/h1,3-6,8,17-20H,2H2,(H2,11,12,13,14,16)/b15-1-/t5-,6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.82717  SlogP: -2.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515173  Sterimol/B1: 2.52203  Sterimol/B2: 3.14937  Sterimol/B3: 3.57981
  Sterimol/B4: 7.05851  Sterimol/L: 14.2611 
 
 Surface and Volume Properties
  Accessible surface: 493.544  Positive charged surface: 373.147  Negative charged surface: 120.397  Volume: 238
  Hydrophobic surface: 180.587  Hydrophilic surface: 312.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.