MMsINC Database Search


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MMsINC code: MMs00403756

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCC(CC1)C

InChI:

InChI=1/C15H19N3O/c1-11-6-8-18(9-7-11)10-14-16-13-5-3-2-4-12(13)15(19)17-14/h2-5,11H,6-10H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7354 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.35871	SlogP: 2.1919	Reactive groups: 0

Topological Properties
Globularity: 0.0484563	Sterimol/B1: 3.20431	Sterimol/B2: 3.26598	Sterimol/B3: 3.28386
Sterimol/B4: 6.24417	Sterimol/L: 14.4512

Surface and Volume Properties
Accessible surface: 483.586	Positive charged surface: 344.296	Negative charged surface: 139.29	Volume: 257.375
Hydrophobic surface: 381.705	Hydrophilic surface: 101.881

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

MMs00403757
ASINEX-ZINC04911161