MMsINC Database Search


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MMsINC code: MMs03302208

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(C)c1ccccc1\C=N\c1nc(cc(n1)C)C

InChI:

InChI=1/C14H15N3O/c1-10-8-11(2)17-14(16-10)15-9-12-6-4-5-7-13(12)18-3/h4-9H,1-3H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8459 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.49138	SlogP: 2.85264	Reactive groups: 0

Topological Properties
Globularity: 0.0110715	Sterimol/B1: 2.20296	Sterimol/B2: 2.51282	Sterimol/B3: 2.52268
Sterimol/B4: 7.63551	Sterimol/L: 14.1289

Surface and Volume Properties
Accessible surface: 502.819	Positive charged surface: 355.561	Negative charged surface: 147.258	Volume: 248.5
Hydrophobic surface: 454.621	Hydrophilic surface: 48.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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.