MMsINC Database Search


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MMsINC code: MMs02366034

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NN(C)C

InChI:

InChI=1/C13H15N3O/c1-16(2)15-13(17)14-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7915 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.07894	SlogP: 2.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0541603	Sterimol/B1: 2.33117	Sterimol/B2: 3.86694	Sterimol/B3: 4.32669
Sterimol/B4: 6.19935	Sterimol/L: 13.0989

Surface and Volume Properties
Accessible surface: 459.666	Positive charged surface: 310.984	Negative charged surface: 138.678	Volume: 229.375
Hydrophobic surface: 404.403	Hydrophilic surface: 55.263

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.