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NCID-ZINC05373632

MMsINC code: MMs02456790

Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNCC(O)c2nc1
InChI:   InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.02488  SlogP: -2.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705483  Sterimol/B1: 2.53218  Sterimol/B2: 2.96614  Sterimol/B3: 3.70443
  Sterimol/B4: 6.24303  Sterimol/L: 13.3268 
 
 Surface and Volume Properties
  Accessible surface: 468.722  Positive charged surface: 371.132  Negative charged surface: 97.5903  Volume: 240
  Hydrophobic surface: 198.527  Hydrophilic surface: 270.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02456791
NCID-ZINC05373632