MMsINC Database Search


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MMsINC code: MMs02795863

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)c1c2c(ncnc2NC(C)c2ccccc2)ccc1

InChI:

InChI=1/C17H15N3O2/c1-11(12-6-3-2-4-7-12)20-16-15-13(17(21)22)8-5-9-14(15)18-10-19-16/h2-11H,1H3,(H,21,22)(H,18,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9514 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.30665	SlogP: 3.5966	Reactive groups: 0

Topological Properties
Globularity: 0.080299	Sterimol/B1: 2.15669	Sterimol/B2: 3.65319	Sterimol/B3: 4.9153
Sterimol/B4: 6.20615	Sterimol/L: 14.2885

Surface and Volume Properties
Accessible surface: 498.455	Positive charged surface: 286.75	Negative charged surface: 206.839	Volume: 277.625
Hydrophobic surface: 354.26	Hydrophilic surface: 144.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02795864
PUBCHEM-ZINC01292947