MMsINC Database Search


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MMsINC code: MMs03002404

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H15N3O/c1-2-20-14-6-3-12(4-7-14)10-17-13-5-8-15-16(9-13)19-11-18-15/h3-11H,2H2,1H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.669 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.10691	SlogP: 3.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0175543	Sterimol/B1: 2.74648	Sterimol/B2: 2.91705	Sterimol/B3: 3.09854
Sterimol/B4: 5.00427	Sterimol/L: 18.5781

Surface and Volume Properties
Accessible surface: 531.155	Positive charged surface: 353.78	Negative charged surface: 177.375	Volume: 265.125
Hydrophobic surface: 429.897	Hydrophilic surface: 101.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.