MMsINC Database Search


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MMsINC code: MMs02289647

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C/1NC(=N\C\1=C/c1ccccc1)N1CCCCC1

InChI:

InChI=1/C15H17N3O/c19-14-13(11-12-7-3-1-4-8-12)16-15(17-14)18-9-5-2-6-10-18/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,17,19)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8488 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.22268	SlogP: 1.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0314739	Sterimol/B1: 2.51338	Sterimol/B2: 2.95078	Sterimol/B3: 3.08926
Sterimol/B4: 7.76244	Sterimol/L: 14.6588

Surface and Volume Properties
Accessible surface: 488.356	Positive charged surface: 320.368	Negative charged surface: 167.987	Volume: 256.125
Hydrophobic surface: 388.116	Hydrophilic surface: 100.24

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.