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NCID-ZINC04964022

 MMsINC code: MMs02420681
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc2c(ncnc2N(C)C)n1
InChI:   InChI=1/C11H16N6O4/c1-16(2)10-6-9(12-4-13-10)15-17(14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,3H2,1-2H3/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -0.52129  SlogP: -2.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600571  Sterimol/B1: 2.65427  Sterimol/B2: 3.88114  Sterimol/B3: 4.82376
  Sterimol/B4: 4.90326  Sterimol/L: 14.1551 
 
 Surface and Volume Properties
  Accessible surface: 505.875  Positive charged surface: 414.888  Negative charged surface: 90.9864  Volume: 253.125
  Hydrophobic surface: 257.491  Hydrophilic surface: 248.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02420682
NCID-ZINC04964022