MMsINC Database Search


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MMsINC code: MMs02046073

Type: Neutral
Formula: C₁₆H₁₈ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCC(C)C)c(cc1)C

InChI:

InChI=1/C16H18ClN5/c1-10(2)7-18-15-13-8-21-22(16(13)20-9-19-15)14-6-12(17)5-4-11(14)3/h4-6,8-10H,7H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0108 kcal/mol

Physical Properties
Molecular Weight: 315.808 g/mol	logS: -4.78606	SlogP: 3.84522	Reactive groups: 0

Topological Properties
Globularity: 0.0307591	Sterimol/B1: 2.09516	Sterimol/B2: 2.54456	Sterimol/B3: 3.60987
Sterimol/B4: 7.46045	Sterimol/L: 17.3299

Surface and Volume Properties
Accessible surface: 572.026	Positive charged surface: 356.432	Negative charged surface: 210.228	Volume: 299.25
Hydrophobic surface: 455.847	Hydrophilic surface: 116.179

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.