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PUBCHEM-ZINC01492920

 MMsINC code: MMs02812282
Type: Neutral
Formula: C11H15N5O3
SMILES:   O1CC(n2c3ncnc(N)c3nc2)C(CO)C1CO
InChI:   InChI=1/C11H15N5O3/c12-10-9-11(14-4-13-10)16(5-15-9)7-3-19-8(2-18)6(7)1-17/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.36082  SlogP: -0.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122539  Sterimol/B1: 2.48441  Sterimol/B2: 3.3925  Sterimol/B3: 4.33059
  Sterimol/B4: 6.73708  Sterimol/L: 12.5273 
 
 Surface and Volume Properties
  Accessible surface: 463.41  Positive charged surface: 367.907  Negative charged surface: 95.5029  Volume: 233.375
  Hydrophobic surface: 194.466  Hydrophilic surface: 268.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.