MMsINC Database Search


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MMsINC code: MMs00376542

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C1N(N)C(=Nc2c1cccc2)CCCCCC

InChI:

InChI=1/C14H19N3O/c1-2-3-4-5-10-13-16-12-9-7-6-8-11(12)14(18)17(13)15/h6-9H,2-5,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3217 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -4.44139	SlogP: 3.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0184626	Sterimol/B1: 2.38952	Sterimol/B2: 2.46959	Sterimol/B3: 4.04198
Sterimol/B4: 6.41228	Sterimol/L: 16.2512

Surface and Volume Properties
Accessible surface: 503.589	Positive charged surface: 350.571	Negative charged surface: 153.018	Volume: 252.25
Hydrophobic surface: 378.168	Hydrophilic surface: 125.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.