MMsINC Database Search


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MMsINC code: MMs01961904

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccncc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C16H15N3O/c1-10-11(2)18-15-4-3-12(9-14(10)15)16(20)19-13-5-7-17-8-6-13/h3-9,18H,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8553 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.86049	SlogP: 3.43204	Reactive groups: 0

Topological Properties
Globularity: 0.0158381	Sterimol/B1: 2.09097	Sterimol/B2: 2.5535	Sterimol/B3: 3.01733
Sterimol/B4: 6.84676	Sterimol/L: 16.4251

Surface and Volume Properties
Accessible surface: 501.106	Positive charged surface: 322.23	Negative charged surface: 173.574	Volume: 262.375
Hydrophobic surface: 417.691	Hydrophilic surface: 83.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.