MMsINC Database Search


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MMsINC code: MMs02224671

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1N(C=Nc2c1cc1nc(n(c1c2)Cc1ccccc1)C)C

InChI:

InChI=1/C18H16N4O/c1-12-20-16-8-14-15(19-11-21(2)18(14)23)9-17(16)22(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8165 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.05564	SlogP: 3.40482	Reactive groups: 0

Topological Properties
Globularity: 0.066532	Sterimol/B1: 2.55926	Sterimol/B2: 3.23366	Sterimol/B3: 3.78205
Sterimol/B4: 8.29813	Sterimol/L: 15.3873

Surface and Volume Properties
Accessible surface: 532.349	Positive charged surface: 342.752	Negative charged surface: 189.596	Volume: 294.25
Hydrophobic surface: 421.604	Hydrophilic surface: 110.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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.