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MMsINC code: MMs00062005

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6948 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.6119	SlogP: 2.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0218234	Sterimol/B1: 2.86757	Sterimol/B2: 2.9278	Sterimol/B3: 3.36398
Sterimol/B4: 4.02698	Sterimol/L: 18.238

Surface and Volume Properties
Accessible surface: 523.468	Positive charged surface: 310.274	Negative charged surface: 213.194	Volume: 261.25
Hydrophobic surface: 436.485	Hydrophilic surface: 86.983

Pharmacophoric Properties
Hydrogen bond donors: 3	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.