MMsINC Database Search


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MMsINC code: MMs01654286

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)CCn1ccnc1

InChI:

InChI=1/C16H15N3O/c20-16(8-10-19-11-9-17-12-19)18-15-7-3-5-13-4-1-2-6-14(13)15/h1-7,9,11-12H,8,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7471 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.63934	SlogP: 3.3315	Reactive groups: 0

Topological Properties
Globularity: 0.030107	Sterimol/B1: 3.16975	Sterimol/B2: 3.23356	Sterimol/B3: 3.53415
Sterimol/B4: 6.76443	Sterimol/L: 16.392

Surface and Volume Properties
Accessible surface: 507.813	Positive charged surface: 322.41	Negative charged surface: 175.046	Volume: 261.5
Hydrophobic surface: 438.719	Hydrophilic surface: 69.094

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.