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NCID-ZINC05015036

 MMsINC code: MMs02428574
Type: Neutral
Formula: C10H13N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1N
InChI:   InChI=1/C10H13N5O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,11,12)(H2,13,14,19,20)/t2-,4-,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.243 g/mol  logS: -0.78752  SlogP: -2.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17026  Sterimol/B1: 3.42768  Sterimol/B2: 3.90257  Sterimol/B3: 4.00271
  Sterimol/B4: 6.81084  Sterimol/L: 11.6425 
 
 Surface and Volume Properties
  Accessible surface: 446.531  Positive charged surface: 311.763  Negative charged surface: 134.767  Volume: 232.375
  Hydrophobic surface: 106.853  Hydrophilic surface: 339.678
 
 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.