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AURORAFEINCHEMIE-ZINC04082270

 MMsINC code: MMs00467250
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)N=C(N)c2nc1
InChI:   InChI=1/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.66566  SlogP: -2.1591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595679  Sterimol/B1: 2.37208  Sterimol/B2: 2.99186  Sterimol/B3: 3.11492
  Sterimol/B4: 6.23949  Sterimol/L: 13.6859 
 
 Surface and Volume Properties
  Accessible surface: 466.528  Positive charged surface: 331.921  Negative charged surface: 134.608  Volume: 229.125
  Hydrophobic surface: 144.79  Hydrophilic surface: 321.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00467251
AURORAFEINCHEMIE-ZINC04082270