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NCID-ZINC01719520

 MMsINC code: MMs02344644
Type: Neutral
Formula: C10H13N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NO
InChI:   InChI=1/C10H13N5O6/c16-1-3-5(17)6(18)9(21-3)15-2-11-4-7(15)12-10(14-20)13-8(4)19/h2-3,5-6,9,16-18,20H,1H2,(H2,12,13,14,19)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.243 g/mol  logS: -0.46905  SlogP: -2.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686016  Sterimol/B1: 3.04769  Sterimol/B2: 3.16163  Sterimol/B3: 3.39214
  Sterimol/B4: 6.19319  Sterimol/L: 13.6763 
 
 Surface and Volume Properties
  Accessible surface: 474.858  Positive charged surface: 330.46  Negative charged surface: 144.398  Volume: 235
  Hydrophobic surface: 135.451  Hydrophilic surface: 339.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.