MMsINC Database Search


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MMsINC code: MMs02614064

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCCC#N

InChI:

InChI=1/C14H14N4O/c1-19-13-5-3-11(4-6-13)12-9-17-14(18-10-12)16-8-2-7-15/h3-6,9-10H,2,8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5387 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -3.42199	SlogP: 2.47778	Reactive groups: 0

Topological Properties
Globularity: 0.00719241	Sterimol/B1: 2.37508	Sterimol/B2: 2.37785	Sterimol/B3: 3.51949
Sterimol/B4: 4.44625	Sterimol/L: 18.9249

Surface and Volume Properties
Accessible surface: 511.096	Positive charged surface: 356.968	Negative charged surface: 142.185	Volume: 250.125
Hydrophobic surface: 365.216	Hydrophilic surface: 145.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.