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MMsINC code: MMs03763432

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1cc2CN(CC(C)=C)C(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6381 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -3.09553	SlogP: 3.7385	Reactive groups: 0

Topological Properties
Globularity: 0.127963	Sterimol/B1: 2.47464	Sterimol/B2: 3.13559	Sterimol/B3: 3.91352
Sterimol/B4: 9.19134	Sterimol/L: 12.1571

Surface and Volume Properties
Accessible surface: 492.467	Positive charged surface: 287.889	Negative charged surface: 204.578	Volume: 272.625
Hydrophobic surface: 361.494	Hydrophilic surface: 130.973

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

MMs03763433
PUBCHEM-ZINC06488689