MMsINC Database Search


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MMsINC code: MMs02191794

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C14H15N3O/c1-10-8-11(2)15-13(9-10)17-14(18)16-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2401 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.09248	SlogP: 3.34244	Reactive groups: 0

Topological Properties
Globularity: 0.0215569	Sterimol/B1: 2.52951	Sterimol/B2: 2.70916	Sterimol/B3: 2.74961
Sterimol/B4: 6.19449	Sterimol/L: 15.5473

Surface and Volume Properties
Accessible surface: 487.742	Positive charged surface: 307.81	Negative charged surface: 179.932	Volume: 241.875
Hydrophobic surface: 413.659	Hydrophilic surface: 74.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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.