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NCID-ZINC04915210

 MMsINC code: MMs02415677
Type: Neutral
Formula: C17H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(Cc3ccccc3)C(=O)c2nc1
InChI:   InChI=1/C17H18N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.354 g/mol  logS: -2.27664  SlogP: 0.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764755  Sterimol/B1: 2.47717  Sterimol/B2: 3.23769  Sterimol/B3: 4.84597
  Sterimol/B4: 5.98699  Sterimol/L: 17.0244 
 
 Surface and Volume Properties
  Accessible surface: 587.549  Positive charged surface: 401.723  Negative charged surface: 185.826  Volume: 315.75
  Hydrophobic surface: 367.839  Hydrophilic surface: 219.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02415678
NCID-ZINC04915210