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NCID-ZINC05086510

 MMsINC code: MMs02439475
Type: Neutral
Formula: C14H18N6O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NC
InChI:   InChI=1/C14H18N6O4/c1-14(2)23-7-8(12(21)16-3)22-13(9(7)24-14)20-5-19-6-10(15)17-4-18-11(6)20/h4-5,7-9,13H,1-3H3,(H,16,21)(H2,15,17,18)/t7-,8+,9+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.336 g/mol  logS: -2.88737  SlogP: -0.3325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171133  Sterimol/B1: 1.969  Sterimol/B2: 3.30987  Sterimol/B3: 6.17567
  Sterimol/B4: 7.19005  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 551.271  Positive charged surface: 422.606  Negative charged surface: 128.665  Volume: 294.875
  Hydrophobic surface: 282.009  Hydrophilic surface: 269.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.