MMsINC Database Search


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MMsINC code: MMs01750490

Type: Neutral
Formula: C₁₉H₁₇ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2nc3c(nc2n1C(CC)C)cccc3

InChI:

InChI=1/C19H17ClN4/c1-3-12(2)24-18(13-8-10-14(20)11-9-13)23-17-19(24)22-16-7-5-4-6-15(16)21-17/h4-12H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.079 kcal/mol

Physical Properties
Molecular Weight: 336.826 g/mol	logS: -7.74805	SlogP: 5.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0988581	Sterimol/B1: 2.30052	Sterimol/B2: 3.10567	Sterimol/B3: 6.12069
Sterimol/B4: 6.45032	Sterimol/L: 17.2405

Surface and Volume Properties
Accessible surface: 577.713	Positive charged surface: 301.422	Negative charged surface: 276.291	Volume: 319.375
Hydrophobic surface: 477.902	Hydrophilic surface: 99.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.