MMsINC Database Search


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MMsINC code: MMs03856801

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(n1ncnc1)(C(C)C1CC1)CO

InChI:

InChI=1/C15H18ClN3O/c1-11(12-2-3-12)15(8-20,19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.338 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -3.83619	SlogP: 3.025	Reactive groups: 0

Topological Properties
Globularity: 0.423992	Sterimol/B1: 1.9909	Sterimol/B2: 5.14281	Sterimol/B3: 6.4696
Sterimol/B4: 7.14007	Sterimol/L: 10.6997

Surface and Volume Properties
Accessible surface: 482.052	Positive charged surface: 294.951	Negative charged surface: 187.101	Volume: 273.75
Hydrophobic surface: 341.378	Hydrophilic surface: 140.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.