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NCID-ZINC05606393

 MMsINC code: MMs02479749
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(N)C(O)C1n1c2ncnc(N(CC)CC)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-3-19(4-2)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)=159.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.71753  SlogP: -0.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10636  Sterimol/B1: 2.28412  Sterimol/B2: 4.07613  Sterimol/B3: 5.59167
  Sterimol/B4: 6.18915  Sterimol/L: 14.627 
 
 Surface and Volume Properties
  Accessible surface: 551.867  Positive charged surface: 425.726  Negative charged surface: 126.141  Volume: 298.5
  Hydrophobic surface: 296.519  Hydrophilic surface: 255.348
 
 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.