MMsINC Database Search


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MMsINC code: MMs02256403

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccccc1Nc1nc(nc2n(ncc12)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.207 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.18491	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.021223	Sterimol/B1: 2.83277	Sterimol/B2: 3.31857	Sterimol/B3: 4.48174
Sterimol/B4: 5.42824	Sterimol/L: 18.2663

Surface and Volume Properties
Accessible surface: 604.928	Positive charged surface: 334.207	Negative charged surface: 264.47	Volume: 325
Hydrophobic surface: 559.92	Hydrophilic surface: 45.008

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.