MMsINC Database Search


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MMsINC code: MMs00851553

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.778 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.35309	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.0238845	Sterimol/B1: 2.68672	Sterimol/B2: 2.98018	Sterimol/B3: 3.27024
Sterimol/B4: 6.1289	Sterimol/L: 19.6602

Surface and Volume Properties
Accessible surface: 601.365	Positive charged surface: 338.072	Negative charged surface: 257.736	Volume: 328.125
Hydrophobic surface: 537.77	Hydrophilic surface: 63.595

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.