MMsINC Database Search


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MMsINC code: MMs01201979

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NC(CC)C)c2cc1)-c1ccccc1

InChI:

InChI=1/C18H18ClN3/c1-3-12(2)20-18-15-10-9-14(19)11-16(15)21-17(22-18)13-7-5-4-6-8-13/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)=48.7648 kcal/mol

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

Topological Properties
Globularity: 0.0899233	Sterimol/B1: 2.06734	Sterimol/B2: 2.92309	Sterimol/B3: 5.53602
Sterimol/B4: 10.4082	Sterimol/L: 13.4603

Surface and Volume Properties
Accessible surface: 569.723	Positive charged surface: 301.041	Negative charged surface: 257.004	Volume: 306.5
Hydrophobic surface: 496.7	Hydrophilic surface: 73.023

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.