MMsINC Database Search


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MMsINC code: MMs01540368

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₃

SMILES:

Clc1ncccc1NC(=O)CN1C(=O)C(NC1=O)(CC)c1ccccc1

InChI:

InChI=1/C18H17ClN4O3/c1-2-18(12-7-4-3-5-8-12)16(25)23(17(26)22-18)11-14(24)21-13-9-6-10-20-15(13)19/h3-10H,2,11H2,1H3,(H,21,24)(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8102 kcal/mol

Physical Properties
Molecular Weight: 372.812 g/mol	logS: -4.11521	SlogP: 2.8423	Reactive groups: 0

Topological Properties
Globularity: 0.0803922	Sterimol/B1: 2.53509	Sterimol/B2: 4.19222	Sterimol/B3: 4.27367
Sterimol/B4: 7.28691	Sterimol/L: 17.6066

Surface and Volume Properties
Accessible surface: 592.082	Positive charged surface: 318.602	Negative charged surface: 273.48	Volume: 329.625
Hydrophobic surface: 443.744	Hydrophilic surface: 148.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.