MMsINC Database Search


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MMsINC code: MMs00073480

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O1CCCC1CNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C

InChI:

InChI=1/C18H18N4O/c1-12-9-17(20-11-13-5-4-8-23-13)22-16-7-3-2-6-15(16)21-18(22)14(12)10-19/h2-3,6-7,9,13,20H,4-5,8,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2158 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.96528	SlogP: 2.91398	Reactive groups: 0

Topological Properties
Globularity: 0.0313102	Sterimol/B1: 1.969	Sterimol/B2: 3.06711	Sterimol/B3: 3.12984
Sterimol/B4: 10.7687	Sterimol/L: 15.0728

Surface and Volume Properties
Accessible surface: 556.023	Positive charged surface: 349.559	Negative charged surface: 206.464	Volume: 300.625
Hydrophobic surface: 450.375	Hydrophilic surface: 105.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.