MMsINC Database Search


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MMsINC code: MMs02815770

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

OC(Cc1ccncc1)c1ccc(N)cc1

InChI:

InChI=1/C13H14N2O/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8,13,16H,9,14H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2741 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -1.44801	SlogP: 2.03537	Reactive groups: 0

Topological Properties
Globularity: 0.030326	Sterimol/B1: 2.54542	Sterimol/B2: 2.72976	Sterimol/B3: 3.15201
Sterimol/B4: 4.8088	Sterimol/L: 14.3173

Surface and Volume Properties
Accessible surface: 436.025	Positive charged surface: 295.717	Negative charged surface: 140.308	Volume: 217.375
Hydrophobic surface: 325.399	Hydrophilic surface: 110.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.