MMsINC Database Search


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MMsINC code: MMs00287101

Type: Neutral
Formula: C₁₅H₁₉ClN₄O

SMILES:

Clc1ccccc1NCC(O)CNc1nc(cc(n1)C)C

InChI:

InChI=1/C15H19ClN4O/c1-10-7-11(2)20-15(19-10)18-9-12(21)8-17-14-6-4-3-5-13(14)16/h3-7,12,17,21H,8-9H2,1-2H3,(H,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0725 kcal/mol

Physical Properties
Molecular Weight: 306.797 g/mol	logS: -3.43527	SlogP: 2.63174	Reactive groups: 0

Topological Properties
Globularity: 0.0153638	Sterimol/B1: 1.969	Sterimol/B2: 2.5197	Sterimol/B3: 3.20284
Sterimol/B4: 7.72235	Sterimol/L: 18.1189

Surface and Volume Properties
Accessible surface: 587.474	Positive charged surface: 361.805	Negative charged surface: 225.669	Volume: 292.5
Hydrophobic surface: 493.81	Hydrophilic surface: 93.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.