MMsINC Database Search


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MMsINC code: MMs02620965

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

N=1\C(=N/C(C)C)\c2c(cccc2)C=1NC(C)C

InChI:

InChI=1/C14H19N3/c1-9(2)15-13-11-7-5-6-8-12(11)14(17-13)16-10(3)4/h5-10H,1-4H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9926 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -3.5391	SlogP: 2.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0819115	Sterimol/B1: 2.59118	Sterimol/B2: 4.05771	Sterimol/B3: 4.24661
Sterimol/B4: 6.67579	Sterimol/L: 13.3044

Surface and Volume Properties
Accessible surface: 493.153	Positive charged surface: 327.745	Negative charged surface: 165.407	Volume: 246.875
Hydrophobic surface: 363.557	Hydrophilic surface: 129.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.