MMsINC Database Search


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MMsINC code: MMs01205299

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2N(CC(=O)N)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H14ClN3O3/c1-10-3-2-4-12(7-10)21-16(23)13-6-5-11(18)8-14(13)20(17(21)24)9-15(19)22/h2-8H,9H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8958 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.03655	SlogP: 2.72052	Reactive groups: 0

Topological Properties
Globularity: 0.122428	Sterimol/B1: 2.40067	Sterimol/B2: 5.04858	Sterimol/B3: 5.91539
Sterimol/B4: 6.00136	Sterimol/L: 15.3438

Surface and Volume Properties
Accessible surface: 553.787	Positive charged surface: 287.111	Negative charged surface: 266.676	Volume: 299.625
Hydrophobic surface: 396.74	Hydrophilic surface: 157.047

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.