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NCID-ZINC05606397

 MMsINC code: MMs02479751
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(N)C(O)C1n1c2ncnc(N(CCC)C)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-3-4-19(2)12-10-13(17-6-16-12)20(7-18-10)14-11(22)9(15)8(5-21)23-14/h6-9,11,14,21-22H,3-5,15H2,1-2H3/t8-,9+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.59209  SlogP: -0.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428583  Sterimol/B1: 2.822  Sterimol/B2: 4.05435  Sterimol/B3: 4.55523
  Sterimol/B4: 5.09123  Sterimol/L: 16.6737 
 
 Surface and Volume Properties
  Accessible surface: 559.97  Positive charged surface: 454.268  Negative charged surface: 105.702  Volume: 298.625
  Hydrophobic surface: 312.704  Hydrophilic surface: 247.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.