MMsINC Database Search


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MMsINC code: MMs00297903

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)NCc1ccccc1

InChI:

InChI=1/C15H15N3O/c1-19-12-7-8-13-14(9-12)18-15(17-13)16-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6816 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -4.02106	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.0394433	Sterimol/B1: 3.26512	Sterimol/B2: 3.61743	Sterimol/B3: 3.61789
Sterimol/B4: 4.64986	Sterimol/L: 18.0317

Surface and Volume Properties
Accessible surface: 509.242	Positive charged surface: 334.251	Negative charged surface: 174.992	Volume: 253.5
Hydrophobic surface: 421.558	Hydrophilic surface: 87.684

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