MMsINC Database Search


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MMsINC code: MMs00966727

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(C=NN(CC(=O)NC)C2=O)c2c1cccc2

InChI:

InChI=1/C20H17ClN4O2/c1-22-18(26)12-25-20(27)19-16(10-23-25)15-7-2-3-8-17(15)24(19)11-13-5-4-6-14(21)9-13/h2-10H,11-12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.823 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -4.79825	SlogP: 3.1451	Reactive groups: 0

Topological Properties
Globularity: 0.0956235	Sterimol/B1: 2.67247	Sterimol/B2: 4.79739	Sterimol/B3: 6.0634
Sterimol/B4: 6.9674	Sterimol/L: 15.537

Surface and Volume Properties
Accessible surface: 611.38	Positive charged surface: 357.505	Negative charged surface: 248.66	Volume: 346.125
Hydrophobic surface: 490.151	Hydrophilic surface: 121.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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.