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NCID-ZINC01571792

 MMsINC code: MMs02231763
Type: Neutral
Formula: C11H12N6O3
SMILES:   O1C(CC#N)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H12N6O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/t5-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.256 g/mol  logS: -1.42451  SlogP: -0.963116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974431  Sterimol/B1: 3.00248  Sterimol/B2: 3.5808  Sterimol/B3: 4.55587
  Sterimol/B4: 5.54065  Sterimol/L: 13.9788 
 
 Surface and Volume Properties
  Accessible surface: 472.51  Positive charged surface: 342.569  Negative charged surface: 129.941  Volume: 235.125
  Hydrophobic surface: 148.896  Hydrophilic surface: 323.614
 
 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


MMs02231764
NCID-ZINC01571792