MMsINC Database Search


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MMsINC code: MMs03764538

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1[nH]ccc1

InChI:

InChI=1/C17H14N4O/c1-22-12-5-2-4-11(8-12)16-9-13(15-6-3-7-20-15)14(10-18)17(19)21-16/h2-9,20H,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0289 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.79377	SlogP: 3.20618	Reactive groups: 0

Topological Properties
Globularity: 0.0143109	Sterimol/B1: 2.69057	Sterimol/B2: 2.73509	Sterimol/B3: 4.95448
Sterimol/B4: 5.4559	Sterimol/L: 16.5091

Surface and Volume Properties
Accessible surface: 527.973	Positive charged surface: 314.993	Negative charged surface: 207.444	Volume: 281.375
Hydrophobic surface: 331.847	Hydrophilic surface: 196.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.