MMsINC Database Search


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MMsINC code: MMs00666111

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₅

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N3CCCCCC3)c2nc1

InChI:

InChI=1/C18H19Cl2N5/c19-14-6-5-7-15(20)13(14)10-25-12-23-16-17(21-11-22-18(16)25)24-8-3-1-2-4-9-24/h5-7,11-12H,1-4,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.707 kcal/mol

Physical Properties
Molecular Weight: 376.291 g/mol	logS: -5.79702	SlogP: 4.8282	Reactive groups: 0

Topological Properties
Globularity: 0.0920014	Sterimol/B1: 2.39052	Sterimol/B2: 4.58742	Sterimol/B3: 5.54747
Sterimol/B4: 5.74048	Sterimol/L: 15.6396

Surface and Volume Properties
Accessible surface: 572.14	Positive charged surface: 379.425	Negative charged surface: 192.715	Volume: 337.125
Hydrophobic surface: 499.087	Hydrophilic surface: 73.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.