MMsINC Database Search


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MMsINC code: MMs02211542

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(NCCCCc1ccccc1)c1nccnc1

InChI:

InChI=1/C15H17N3O/c19-15(14-12-16-10-11-17-14)18-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3009 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -1.71401	SlogP: 2.22927	Reactive groups: 0

Topological Properties
Globularity: 0.0400778	Sterimol/B1: 3.44753	Sterimol/B2: 3.61714	Sterimol/B3: 3.61883
Sterimol/B4: 4.38613	Sterimol/L: 18.6929

Surface and Volume Properties
Accessible surface: 531.861	Positive charged surface: 381.653	Negative charged surface: 150.209	Volume: 261.875
Hydrophobic surface: 449.005	Hydrophilic surface: 82.856

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.