MMsINC Database Search


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MMsINC code: MMs01066732

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1[nH]nc(c1)C

InChI:

InChI=1/C13H15N3O/c1-10-8-12(15-14-10)13(17)16(2)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3972 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.09527	SlogP: 2.25672	Reactive groups: 0

Topological Properties
Globularity: 0.102957	Sterimol/B1: 2.85676	Sterimol/B2: 3.53791	Sterimol/B3: 4.48896
Sterimol/B4: 5.38888	Sterimol/L: 13.8923

Surface and Volume Properties
Accessible surface: 458.194	Positive charged surface: 285.601	Negative charged surface: 172.593	Volume: 230.125
Hydrophobic surface: 377.651	Hydrophilic surface: 80.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.