MMsINC Database Search


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MMsINC code: MMs00427833

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O=C1N(CC(C1)C(=O)N(CC#N)CC#N)c1ccccc1

InChI:

InChI=1/C15H14N4O2/c16-6-8-18(9-7-17)15(21)12-10-14(20)19(11-12)13-4-2-1-3-5-13/h1-5,12H,8-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7205 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -2.08954	SlogP: 0.915268	Reactive groups: 0

Topological Properties
Globularity: 0.0850295	Sterimol/B1: 3.49241	Sterimol/B2: 3.91955	Sterimol/B3: 4.47149
Sterimol/B4: 4.96708	Sterimol/L: 15.5038

Surface and Volume Properties
Accessible surface: 509.824	Positive charged surface: 276.748	Negative charged surface: 233.076	Volume: 268.125
Hydrophobic surface: 292.731	Hydrophilic surface: 217.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.