MMsINC Database Search


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MMsINC code: MMs01595997

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(-n2nc(cc2Nc2nc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C19H15ClN4/c1-13-12-19(24(23-13)16-9-7-15(20)8-10-16)22-18-11-6-14-4-2-3-5-17(14)21-18/h2-12H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.717 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.41785	SlogP: 5.12592	Reactive groups: 0

Topological Properties
Globularity: 0.0145022	Sterimol/B1: 2.10004	Sterimol/B2: 2.52962	Sterimol/B3: 2.86121
Sterimol/B4: 9.23446	Sterimol/L: 17.2802

Surface and Volume Properties
Accessible surface: 572.415	Positive charged surface: 267.575	Negative charged surface: 299.722	Volume: 312.75
Hydrophobic surface: 536.623	Hydrophilic surface: 35.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.