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NCID-ZINC04963028

 MMsINC code: MMs02419658
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)ncnc2NC
InChI:   InChI=1/C11H15N5O4/c1-12-9-6-10(14-3-13-9)15-4-16(6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.03826  SlogP: -1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939836  Sterimol/B1: 2.3972  Sterimol/B2: 2.47945  Sterimol/B3: 4.20475
  Sterimol/B4: 6.83799  Sterimol/L: 13.2797 
 
 Surface and Volume Properties
  Accessible surface: 461.219  Positive charged surface: 365.175  Negative charged surface: 96.0442  Volume: 240.375
  Hydrophobic surface: 224.522  Hydrophilic surface: 236.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.