MMsINC Database Search


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MMsINC code: MMs02929583

Type: Neutral
Formula: C₁₅H₁₆ClFN₄O

SMILES:

Clc1cccc(F)c1\C=N\c1cnn(C)c1C(=O)NCCC

InChI:

InChI=1/C15H16ClFN4O/c1-3-7-18-15(22)14-13(9-20-21(14)2)19-8-10-11(16)5-4-6-12(10)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,22)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.446 kcal/mol

Physical Properties
Molecular Weight: 322.771 g/mol	logS: -3.49697	SlogP: 3.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0384301	Sterimol/B1: 2.22242	Sterimol/B2: 2.67828	Sterimol/B3: 4.0155
Sterimol/B4: 8.99369	Sterimol/L: 15.3552

Surface and Volume Properties
Accessible surface: 559.129	Positive charged surface: 362.038	Negative charged surface: 197.091	Volume: 293
Hydrophobic surface: 458.475	Hydrophilic surface: 100.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.