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NCID-ZINC01626046

 MMsINC code: MMs02272678
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(CCC1n1c2N=C(NC(=O)c2nc1)N)COC(=O)C(C)(C)C
InChI:   InChI=1/C15H21N5O4/c1-15(2,3)13(22)23-6-8-4-5-9(24-8)20-7-17-10-11(20)18-14(16)19-12(10)21/h7-9H,4-6H2,1-3H3,(H3,16,18,19,21)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -2.69766  SlogP: 0.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708775  Sterimol/B1: 3.05005  Sterimol/B2: 3.9552  Sterimol/B3: 4.19804
  Sterimol/B4: 5.80578  Sterimol/L: 17.2976 
 
 Surface and Volume Properties
  Accessible surface: 595.256  Positive charged surface: 422.689  Negative charged surface: 172.567  Volume: 303.75
  Hydrophobic surface: 327.617  Hydrophilic surface: 267.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.