MMsINC Database Search


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MMsINC code: MMs00291541

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NC(C)c2ccccc2)cc1

InChI:

InChI=1/C17H15N3O2/c1-12(13-6-3-2-4-7-13)19-15-9-10-16(20(21)22)14-8-5-11-18-17(14)15/h2-12,19H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.136 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.65522	SlogP: 4.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0651725	Sterimol/B1: 2.16466	Sterimol/B2: 3.17201	Sterimol/B3: 5.08011
Sterimol/B4: 6.81152	Sterimol/L: 15.2667

Surface and Volume Properties
Accessible surface: 524.779	Positive charged surface: 274.765	Negative charged surface: 244.675	Volume: 280
Hydrophobic surface: 409.371	Hydrophilic surface: 115.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.