MMsINC Database Search


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MMsINC code: MMs00046347

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1nc(nc(n1)NCC)-c1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C19H16ClN5/c1-2-21-19-23-17(22-18(20)24-19)15-12-25(13-8-4-3-5-9-13)16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7684 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -7.20507	SlogP: 4.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0248105	Sterimol/B1: 2.95513	Sterimol/B2: 3.22708	Sterimol/B3: 3.55691
Sterimol/B4: 8.54144	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 617.964	Positive charged surface: 327.565	Negative charged surface: 284.719	Volume: 329.875
Hydrophobic surface: 505.321	Hydrophilic surface: 112.643

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.