MMsINC Database Search


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MMsINC code: MMs01735207

Type: Neutral
Formula: C₁₆H₁₈ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2NC(CC)C

InChI:

InChI=1/C16H18ClN5/c1-3-11(2)21-15-14-8-20-22(16(14)19-10-18-15)9-12-4-6-13(17)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4806 kcal/mol

Physical Properties
Molecular Weight: 315.808 g/mol	logS: -4.69507	SlogP: 4.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0938962	Sterimol/B1: 2.81353	Sterimol/B2: 3.85828	Sterimol/B3: 4.37476
Sterimol/B4: 5.3897	Sterimol/L: 16.499

Surface and Volume Properties
Accessible surface: 567.907	Positive charged surface: 362.514	Negative charged surface: 200.306	Volume: 303.75
Hydrophobic surface: 450.754	Hydrophilic surface: 117.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.