MMsINC Database Search


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MMsINC code: MMs00062242

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C(n1nc(cc1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H15N3O2/c1-9-8-10(2)17(16-9)14(19)12-4-6-13(7-5-12)15-11(3)18/h4-8H,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6487 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.70637	SlogP: 2.14684	Reactive groups: 0

Topological Properties
Globularity: 0.015868	Sterimol/B1: 2.04546	Sterimol/B2: 2.51575	Sterimol/B3: 2.76283
Sterimol/B4: 7.23409	Sterimol/L: 15.4415

Surface and Volume Properties
Accessible surface: 498.318	Positive charged surface: 296.873	Negative charged surface: 201.444	Volume: 251
Hydrophobic surface: 405.767	Hydrophilic surface: 92.551

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.