MMsINC Database Search


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MMsINC code: MMs03168971

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(ccc1CCc1ccccc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C19H16ClN5/c20-15-10-14(18-24-16-17(21)22-11-23-19(16)25-18)9-8-13(15)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9337 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -7.10188	SlogP: 4.04064	Reactive groups: 0

Topological Properties
Globularity: 0.0110291	Sterimol/B1: 2.60564	Sterimol/B2: 3.02671	Sterimol/B3: 4.00872
Sterimol/B4: 4.96528	Sterimol/L: 19.8739

Surface and Volume Properties
Accessible surface: 599.728	Positive charged surface: 355.434	Negative charged surface: 244.294	Volume: 323.875
Hydrophobic surface: 426.69	Hydrophilic surface: 173.038

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.