MMsINC Database Search


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MMsINC code: MMs00470780

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O1c2[nH]c(C)c(c2C2(c3c(NC2=O)cccc3)C(C#N)=C1N)C

InChI:

InChI=1/C17H14N4O2/c1-8-9(2)20-15-13(8)17(11(7-18)14(19)23-15)10-5-3-4-6-12(10)21-16(17)22/h3-6,20H,19H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.086 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.74128	SlogP: 1.95602	Reactive groups: 0

Topological Properties
Globularity: 0.295786	Sterimol/B1: 2.45871	Sterimol/B2: 3.84532	Sterimol/B3: 5.51969
Sterimol/B4: 8.1961	Sterimol/L: 11.8866

Surface and Volume Properties
Accessible surface: 498.505	Positive charged surface: 279.943	Negative charged surface: 218.561	Volume: 280.25
Hydrophobic surface: 298.565	Hydrophilic surface: 199.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.