MMsINC Database Search


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MMsINC code: MMs01027978

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(ccc2)C1=O)C

InChI:

InChI=1/C17H17ClN4O2/c1-12-20-22(17(24)15-3-2-10-21(12)15)11-16(23)19-9-8-13-4-6-14(18)7-5-13/h2-7,10H,8-9,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.577 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -3.4016	SlogP: 2.13767	Reactive groups: 0

Topological Properties
Globularity: 0.0675187	Sterimol/B1: 2.27911	Sterimol/B2: 4.16398	Sterimol/B3: 4.30973
Sterimol/B4: 7.24596	Sterimol/L: 18.8568

Surface and Volume Properties
Accessible surface: 604.897	Positive charged surface: 325.557	Negative charged surface: 279.34	Volume: 315.25
Hydrophobic surface: 477.585	Hydrophilic surface: 127.312

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.