MMsINC Database Search


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MMsINC code: MMs00966486

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ccc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1

InChI:

InChI=1/C20H16ClN3O/c1-13-6-11-18(22-12-13)24-19(23-15-9-7-14(21)8-10-15)16-4-2-3-5-17(16)20(24)25/h2-12,19,23H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9606 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -4.79069	SlogP: 4.91002	Reactive groups: 0

Topological Properties
Globularity: 0.0816525	Sterimol/B1: 2.99887	Sterimol/B2: 3.41378	Sterimol/B3: 4.14371
Sterimol/B4: 9.73139	Sterimol/L: 14.7294

Surface and Volume Properties
Accessible surface: 578.142	Positive charged surface: 310.374	Negative charged surface: 267.768	Volume: 324.5
Hydrophobic surface: 510.901	Hydrophilic surface: 67.241

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.