MMsINC Database Search


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MMsINC code: MMs02815604

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C=1N2C=C(C=CC2N(ON=1)c1ncc(cc1)C)C

InChI:

InChI=1/C19H17ClN4O/c1-13-3-9-17(21-11-13)24-18-10-4-14(2)12-23(18)19(22-25-24)15-5-7-16(20)8-6-15/h3-12,18H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.849 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -4.17093	SlogP: 4.25852	Reactive groups: 0

Topological Properties
Globularity: 0.0489252	Sterimol/B1: 2.99421	Sterimol/B2: 3.88891	Sterimol/B3: 4.19856
Sterimol/B4: 6.56852	Sterimol/L: 18.2491

Surface and Volume Properties
Accessible surface: 595.838	Positive charged surface: 321.284	Negative charged surface: 274.553	Volume: 328.375
Hydrophobic surface: 550.992	Hydrophilic surface: 44.846

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

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Ions/Tautomers related molecules: no related molecules available.