MMsINC Database Search


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MMsINC code: MMs02652642

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(N)=C(C(=N2)C)c1ccccc1

InChI:

InChI=1/C19H15ClN4/c1-12-17(14-5-3-2-4-6-14)18(21)24-19(23-12)16(11-22-24)13-7-9-15(20)10-8-13/h2-11H,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.487 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.89488	SlogP: 4.594	Reactive groups: 0

Topological Properties
Globularity: 0.0586545	Sterimol/B1: 2.13053	Sterimol/B2: 3.44392	Sterimol/B3: 3.46624
Sterimol/B4: 7.09451	Sterimol/L: 17.8282

Surface and Volume Properties
Accessible surface: 572.332	Positive charged surface: 310.589	Negative charged surface: 261.742	Volume: 313.75
Hydrophobic surface: 501.627	Hydrophilic surface: 70.705

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.