MMsINC Database Search


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MMsINC code: MMs01000429

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(=O)C1

InChI:

InChI=1/C17H15N3O2/c1-22-12-8-6-11(7-9-12)14-10-16(21)20-15-5-3-2-4-13(15)18-17(20)19-14/h2-9,14H,10H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4279 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.33314	SlogP: 3.3375	Reactive groups: 0

Topological Properties
Globularity: 0.154274	Sterimol/B1: 2.26877	Sterimol/B2: 3.99343	Sterimol/B3: 4.06464
Sterimol/B4: 8.55522	Sterimol/L: 13.1215

Surface and Volume Properties
Accessible surface: 505.92	Positive charged surface: 316.159	Negative charged surface: 189.76	Volume: 273.5
Hydrophobic surface: 405.171	Hydrophilic surface: 100.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.