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NCID-ZINC04557107

 MMsINC code: MMs02391289
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OC)c2nc1)N
InChI:   InChI=1/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -2.01911  SlogP: -0.8467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664163  Sterimol/B1: 2.396  Sterimol/B2: 3.79036  Sterimol/B3: 3.79773
  Sterimol/B4: 6.27119  Sterimol/L: 14.8773 
 
 Surface and Volume Properties
  Accessible surface: 502.398  Positive charged surface: 412.291  Negative charged surface: 90.1078  Volume: 244.375
  Hydrophobic surface: 257.771  Hydrophilic surface: 244.627
 
 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.