MMsINC Database Search


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MMsINC code: MMs00851587

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CCNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H16ClN5/c20-15-8-6-14(7-9-15)10-11-21-18-17-12-24-25(19(17)23-13-22-18)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7812 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.72421	SlogP: 4.12347	Reactive groups: 0

Topological Properties
Globularity: 0.0308515	Sterimol/B1: 3.61424	Sterimol/B2: 3.76677	Sterimol/B3: 3.94854
Sterimol/B4: 4.73875	Sterimol/L: 20.9848

Surface and Volume Properties
Accessible surface: 618.305	Positive charged surface: 351.383	Negative charged surface: 260.898	Volume: 329.25
Hydrophobic surface: 537.536	Hydrophilic surface: 80.769

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.