MMsINC Database Search


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MMsINC code: MMs00106652

Type: Neutral
Formula: C₁₈H₁₁N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1ccccc1

InChI:

InChI=1/C18H11N3O/c19-10-14(11-20)17-15-8-4-5-9-16(15)21(18(17)22)12-13-6-2-1-3-7-13/h1-9H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5795 kcal/mol

Physical Properties
Molecular Weight: 285.306 g/mol	logS: -4.65102	SlogP: 3.30057	Reactive groups: 0

Topological Properties
Globularity: 0.127023	Sterimol/B1: 2.2395	Sterimol/B2: 5.13811	Sterimol/B3: 5.65856
Sterimol/B4: 6.47525	Sterimol/L: 13.5752

Surface and Volume Properties
Accessible surface: 500.885	Positive charged surface: 246.304	Negative charged surface: 254.581	Volume: 278.625
Hydrophobic surface: 332.711	Hydrophilic surface: 168.174

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.