MMsINC Database Search


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MMsINC code: MMs01970571

Type: Neutral
Formula: C₁₆H₁₈ClN₅

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2NCC(C)C

InChI:

InChI=1/C16H18ClN5/c1-11(2)7-18-15-13-8-21-22(16(13)20-10-19-15)9-12-5-3-4-6-14(12)17/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4071 kcal/mol

Physical Properties
Molecular Weight: 315.808 g/mol	logS: -4.56963	SlogP: 3.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0766436	Sterimol/B1: 3.48975	Sterimol/B2: 3.70201	Sterimol/B3: 4.40701
Sterimol/B4: 5.99341	Sterimol/L: 16.2607

Surface and Volume Properties
Accessible surface: 562.863	Positive charged surface: 378.678	Negative charged surface: 178.502	Volume: 302.875
Hydrophobic surface: 440.718	Hydrophilic surface: 122.145

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.