MMsINC Database Search


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MMsINC code: MMs02728038

Type: Neutral
Formula: C₂₁H₂₀ClN₅O₂

SMILES:

Clc1cnn(C)c1C(=O)N\N=C(\C)/c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H20ClN5O2/c1-13-7-9-15(10-8-13)20(28)24-17-6-4-5-16(11-17)14(2)25-26-21(29)19-18(22)12-23-27(19)3/h4-12H,1-3H3,(H,24,28)(H,26,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.93 kcal/mol

Physical Properties
Molecular Weight: 409.877 g/mol	logS: -5.50548	SlogP: 4.14742	Reactive groups: 0

Topological Properties
Globularity: 0.0496678	Sterimol/B1: 2.20216	Sterimol/B2: 4.13136	Sterimol/B3: 5.14284
Sterimol/B4: 9.95147	Sterimol/L: 18.7615

Surface and Volume Properties
Accessible surface: 711.06	Positive charged surface: 396.342	Negative charged surface: 314.718	Volume: 381.5
Hydrophobic surface: 605.962	Hydrophilic surface: 105.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.