MMsINC Database Search


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MMsINC code: MMs01020406

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)Nc1ccccc1)C)C

InChI:

InChI=1/C21H17ClN4O/c1-13-12-16(21(27)24-15-8-4-3-5-9-15)19-14(2)25-26(20(19)23-13)18-11-7-6-10-17(18)22/h3-12H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.603 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.69545	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.0524083	Sterimol/B1: 2.03518	Sterimol/B2: 3.73727	Sterimol/B3: 3.7907
Sterimol/B4: 9.01489	Sterimol/L: 18.798

Surface and Volume Properties
Accessible surface: 630.508	Positive charged surface: 338.572	Negative charged surface: 286.354	Volume: 351
Hydrophobic surface: 595.986	Hydrophilic surface: 34.522

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.