MMsINC Database Search


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MMsINC code: MMs00985847

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C14H15N3O/c1-10-9-13(14(18)15-11-7-8-11)17(16-10)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8695 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.70361	SlogP: 2.07292	Reactive groups: 0

Topological Properties
Globularity: 0.0726181	Sterimol/B1: 1.969	Sterimol/B2: 2.8037	Sterimol/B3: 3.31198
Sterimol/B4: 9.46286	Sterimol/L: 12.9222

Surface and Volume Properties
Accessible surface: 495.576	Positive charged surface: 293.654	Negative charged surface: 201.922	Volume: 243.75
Hydrophobic surface: 403.532	Hydrophilic surface: 92.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.