MMsINC Database Search


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MMsINC code: MMs02457963

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1nccc(c1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3/c1-17(2)14-7-5-12(6-8-14)3-4-13-9-10-15-16-11-13/h3-11H,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.619 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -2.6077	SlogP: 2.713	Reactive groups: 0

Topological Properties
Globularity: 0.0798623	Sterimol/B1: 2.53246	Sterimol/B2: 2.57635	Sterimol/B3: 4.1429
Sterimol/B4: 6.51593	Sterimol/L: 12.7501

Surface and Volume Properties
Accessible surface: 443.653	Positive charged surface: 320.86	Negative charged surface: 122.793	Volume: 235
Hydrophobic surface: 402.773	Hydrophilic surface: 40.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.