MMsINC Database Search


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MMsINC code: MMs01190760

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)C)ccc1-c1oc2cccnc2n1

InChI:

InChI=1/C14H10ClN3O2/c1-8(19)17-9-4-5-10(11(15)7-9)14-18-13-12(20-14)3-2-6-16-13/h2-7H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0546 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -6.09577	SlogP: 3.5016	Reactive groups: 0

Topological Properties
Globularity: 0.00650015	Sterimol/B1: 2.51306	Sterimol/B2: 2.51782	Sterimol/B3: 4.00786
Sterimol/B4: 4.50066	Sterimol/L: 16.6717

Surface and Volume Properties
Accessible surface: 495.152	Positive charged surface: 277.751	Negative charged surface: 217.4	Volume: 249.125
Hydrophobic surface: 387.03	Hydrophilic surface: 108.122

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.