MMsINC Database Search


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MMsINC code: MMs01939462

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccccc1-c1c2n(nc1)C(NCc1ncccc1)=CC(=N2)C

InChI:

InChI=1/C19H16ClN5/c1-13-10-18(22-11-14-6-4-5-9-21-14)25-19(24-13)16(12-23-25)15-7-2-3-8-17(15)20/h2-10,12,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.374 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -4.85565	SlogP: 4.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0543619	Sterimol/B1: 1.969	Sterimol/B2: 3.06217	Sterimol/B3: 4.95247
Sterimol/B4: 8.33947	Sterimol/L: 18.4515

Surface and Volume Properties
Accessible surface: 612.232	Positive charged surface: 366.308	Negative charged surface: 245.923	Volume: 327.875
Hydrophobic surface: 556.769	Hydrophilic surface: 55.463

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.