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NCID-ZINC04982949

 MMsINC code: MMs02423486
Type: Ionized
Formula: C14H22N6O3
SMILES:   O1C(CO)C([NH+](C)C)C([O-])C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C14H21N6O3/c1-18(2)10-8(5-21)23-14(11(10)22)20-7-17-9-12(19(3)4)15-6-16-13(9)20/h6-8,10-11,14,21H,5H2,1-4H3/q-1/p+1/t8-,10+,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.31677  SlogP: -1.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113299  Sterimol/B1: 3.94532  Sterimol/B2: 4.43195  Sterimol/B3: 4.71223
  Sterimol/B4: 4.75801  Sterimol/L: 15.0952 
 
 Surface and Volume Properties
  Accessible surface: 551.315  Positive charged surface: 468.014  Negative charged surface: 83.3009  Volume: 305.625
  Hydrophobic surface: 360.127  Hydrophilic surface: 191.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02423485
NCID-ZINC04982949