MMsINC Database Search


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MMsINC code: MMs00223605

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1ccccc1)c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C16H15N3O/c1-12-7-8-19-11-14(18-15(19)9-12)16(20)17-10-13-5-3-2-4-6-13/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)=47.874 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.01307	SlogP: 2.9671	Reactive groups: 0

Topological Properties
Globularity: 0.0432106	Sterimol/B1: 2.09042	Sterimol/B2: 3.61725	Sterimol/B3: 3.619
Sterimol/B4: 6.95129	Sterimol/L: 16.0847

Surface and Volume Properties
Accessible surface: 525.674	Positive charged surface: 303.239	Negative charged surface: 222.435	Volume: 265.125
Hydrophobic surface: 440.104	Hydrophilic surface: 85.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.