MMsINC Database Search


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MMsINC code: MMs03107773

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccccc1-c1cncnc1Nc1ccccc1

InChI:

InChI=1/C17H15N3O/c1-21-16-10-6-5-9-14(16)15-11-18-12-19-17(15)20-13-7-3-2-4-8-13/h2-12H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1107 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.69608	SlogP: 3.8958	Reactive groups: 0

Topological Properties
Globularity: 0.172409	Sterimol/B1: 2.34288	Sterimol/B2: 2.34964	Sterimol/B3: 6.16678
Sterimol/B4: 7.63781	Sterimol/L: 13.587

Surface and Volume Properties
Accessible surface: 510.226	Positive charged surface: 339.592	Negative charged surface: 168.766	Volume: 273
Hydrophobic surface: 449.178	Hydrophilic surface: 61.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.