MMsINC Database Search


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MMsINC code: MMs00877855

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1cccnc1

InChI:

InChI=1/C18H14N4O/c1-23-14-6-2-4-12(8-14)17-9-15(13-5-3-7-21-11-13)16(10-19)18(20)22-17/h2-9,11H,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1345 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.12361	SlogP: 3.27308	Reactive groups: 0

Topological Properties
Globularity: 0.0216569	Sterimol/B1: 2.79375	Sterimol/B2: 3.32151	Sterimol/B3: 4.82269
Sterimol/B4: 5.6055	Sterimol/L: 16.6269

Surface and Volume Properties
Accessible surface: 541.035	Positive charged surface: 349.157	Negative charged surface: 182.759	Volume: 290.875
Hydrophobic surface: 379.902	Hydrophilic surface: 161.133

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.