MMsINC Database Search


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MMsINC code: MMs02372467

Type: Neutral
Formula: C₁₄H₁₆ClN₅O₃

SMILES:

Clc1nc(nc2n(cnc12)C1CCC(C=C1)COC(OC)=O)N

InChI:

InChI=1/C14H16ClN5O3/c1-22-14(21)23-6-8-2-4-9(5-3-8)20-7-17-10-11(15)18-13(16)19-12(10)20/h2,4,7-9H,3,5-6H2,1H3,(H2,16,18,19)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4854 kcal/mol

Physical Properties
Molecular Weight: 337.767 g/mol	logS: -4.03379	SlogP: 2.4477	Reactive groups: 0

Topological Properties
Globularity: 0.0670835	Sterimol/B1: 2.16011	Sterimol/B2: 4.36922	Sterimol/B3: 4.59281
Sterimol/B4: 5.47386	Sterimol/L: 18.5153

Surface and Volume Properties
Accessible surface: 580.379	Positive charged surface: 390.78	Negative charged surface: 189.598	Volume: 290
Hydrophobic surface: 365.243	Hydrophilic surface: 215.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.