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NCID-ZINC05496621

 MMsINC code: MMs02467990
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(C(O)C)C(NC(=O)C)CC1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C13H18N6O4/c1-5(20)10-7(16-6(2)21)3-8(23-10)19-4-15-9-11(19)17-13(14)18-12(9)22/h4-5,7-8,10,20H,3H2,1-2H3,(H,16,21)(H3,14,17,18,22)/t5-,7+,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.77965  SlogP: -1.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136068  Sterimol/B1: 3.57439  Sterimol/B2: 3.72084  Sterimol/B3: 4.81954
  Sterimol/B4: 6.80063  Sterimol/L: 14.4082 
 
 Surface and Volume Properties
  Accessible surface: 548.923  Positive charged surface: 368.015  Negative charged surface: 180.908  Volume: 279.625
  Hydrophobic surface: 253.438  Hydrophilic surface: 295.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.