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NCID-ZINC05012324

 MMsINC code: MMs02428026
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1NC(=O)NC2=O
InChI:   InChI=1/C10H12N4O6/c15-1-2-6(16)7(17)8(20-2)4-3-5(14-13-4)9(18)12-10(19)11-3/h2,6-8,15-17H,1H2,(H,13,14)(H2,11,12,18,19)/t2-,6-,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -0.3372  SlogP: -2.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135012  Sterimol/B1: 3.00473  Sterimol/B2: 3.18285  Sterimol/B3: 4.3598
  Sterimol/B4: 5.06165  Sterimol/L: 13.1998 
 
 Surface and Volume Properties
  Accessible surface: 460.81  Positive charged surface: 309.016  Negative charged surface: 151.793  Volume: 223
  Hydrophobic surface: 106.387  Hydrophilic surface: 354.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.