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NCID-ZINC04916526

 MMsINC code: MMs02415870
Type: Neutral
Formula: C10H14N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N)N
InChI:   InChI=1/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)/t2-,4+,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.259 g/mol  logS: -0.98828  SlogP: -3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183843  Sterimol/B1: 2.83302  Sterimol/B2: 4.35289  Sterimol/B3: 4.9417
  Sterimol/B4: 6.64696  Sterimol/L: 12.0855 
 
 Surface and Volume Properties
  Accessible surface: 465.433  Positive charged surface: 334.05  Negative charged surface: 131.383  Volume: 238.125
  Hydrophobic surface: 93.9892  Hydrophilic surface: 371.4438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.