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CHEMSTAR-ZINC04018122

 MMsINC code: MMs01088505
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3451 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: 0.0795058  Sterimol/B1: 2.15836  Sterimol/B2: 3.33249  Sterimol/B3: 3.5711
  Sterimol/B4: 6.02398  Sterimol/L: 13.734 
 
 Surface and Volume Properties
  Accessible surface: 464.634  Positive charged surface: 325.5  Negative charged surface: 139.134  Volume: 230
  Hydrophobic surface: 146.011  Hydrophilic surface: 318.623
 
 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


MMs01088506
CHEMSTAR-ZINC04018122