MMsINC Database Search


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MMsINC code: MMs02111758

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(NCCC)c1cnc(nc1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C19H18N4O/c1-2-10-21-19(24)16-13-22-18(15-9-6-11-20-12-15)23-17(16)14-7-4-3-5-8-14/h3-9,11-13H,2,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0423 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.78555	SlogP: 3.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0307765	Sterimol/B1: 2.99729	Sterimol/B2: 3.01499	Sterimol/B3: 3.29673
Sterimol/B4: 9.23837	Sterimol/L: 17.3807

Surface and Volume Properties
Accessible surface: 591.014	Positive charged surface: 412.831	Negative charged surface: 170.005	Volume: 316.375
Hydrophobic surface: 505.013	Hydrophilic surface: 86.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.