MMsINC Database Search


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MMsINC code: MMs01567818

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C16H15N3O2/c1-21-14-7-3-2-6-12(14)10-17-16(20)13-11-19-9-5-4-8-15(19)18-13/h2-9,11H,10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4459 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.73305	SlogP: 2.5856	Reactive groups: 0

Topological Properties
Globularity: 0.111812	Sterimol/B1: 2.19853	Sterimol/B2: 2.37451	Sterimol/B3: 6.07623
Sterimol/B4: 6.31442	Sterimol/L: 15.9299

Surface and Volume Properties
Accessible surface: 538.657	Positive charged surface: 334.74	Negative charged surface: 203.917	Volume: 272
Hydrophobic surface: 453.071	Hydrophilic surface: 85.586

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.