MMsINC Database Search


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MMsINC code: MMs01095588

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C(Nc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C18H14N4O/c1-12(23)20-15-8-6-13(7-9-15)10-14(11-19)18-21-16-4-2-3-5-17(16)22-18/h2-10H,1H3,(H,20,23)(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.972 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.48009	SlogP: 3.58548	Reactive groups: 0

Topological Properties
Globularity: 0.0546594	Sterimol/B1: 3.08538	Sterimol/B2: 3.65673	Sterimol/B3: 4.51155
Sterimol/B4: 7.41465	Sterimol/L: 14.3763

Surface and Volume Properties
Accessible surface: 541.1	Positive charged surface: 307.04	Negative charged surface: 234.059	Volume: 289.25
Hydrophobic surface: 393.558	Hydrophilic surface: 147.542

Pharmacophoric Properties
Hydrogen bond donors: 3	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.