MMsINC Database Search


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MMsINC code: MMs00473405

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H18N4O2/c1-12(2)16(17(23)21-13-6-5-9-19-10-13)22-11-20-15-8-4-3-7-14(15)18(22)24/h3-12,16H,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0136 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.45078	SlogP: 2.8605	Reactive groups: 0

Topological Properties
Globularity: 0.120173	Sterimol/B1: 2.57896	Sterimol/B2: 3.54588	Sterimol/B3: 4.19415
Sterimol/B4: 7.64432	Sterimol/L: 15.8533

Surface and Volume Properties
Accessible surface: 557.812	Positive charged surface: 354.568	Negative charged surface: 203.243	Volume: 306.75
Hydrophobic surface: 432.625	Hydrophilic surface: 125.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.