MMsINC Database Search


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MMsINC code: MMs01175901

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ccccc1-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3/c1-3-12(2)20-18-14-9-5-7-11-16(14)21-17(22-18)13-8-4-6-10-15(13)19/h4-12H,3H2,1-2H3,(H,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8531 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -6.51828	SlogP: 5.1606	Reactive groups: 0

Topological Properties
Globularity: 0.0903583	Sterimol/B1: 2.06717	Sterimol/B2: 2.92496	Sterimol/B3: 5.53612
Sterimol/B4: 9.16117	Sterimol/L: 13.4658

Surface and Volume Properties
Accessible surface: 541.82	Positive charged surface: 312.348	Negative charged surface: 219.038	Volume: 303
Hydrophobic surface: 471.389	Hydrophilic surface: 70.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.