MMsINC Database Search


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MMsINC code: MMs02565412

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

OC(=O)C(Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17-12(13(18)19)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,18,19)(H,15,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8758 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.07646	SlogP: 2.42674	Reactive groups: 0

Topological Properties
Globularity: 0.0946095	Sterimol/B1: 2.19373	Sterimol/B2: 2.83439	Sterimol/B3: 4.85874
Sterimol/B4: 7.29919	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 503.614	Positive charged surface: 304.909	Negative charged surface: 198.705	Volume: 248.5
Hydrophobic surface: 392.928	Hydrophilic surface: 110.686

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

MMs02565413
OTAVA-ZINC01907118