MMsINC Database Search


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MMsINC code: MMs00292765

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

o1c2c(ncnc2N(CC)CC)c2c1cccc2

InChI:

InChI=1/C14H15N3O/c1-3-17(4-2)14-13-12(15-9-16-14)10-7-5-6-8-11(10)18-13/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8089 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -4.44164	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0534523	Sterimol/B1: 2.46123	Sterimol/B2: 3.95325	Sterimol/B3: 4.33881
Sterimol/B4: 6.26406	Sterimol/L: 13.4966

Surface and Volume Properties
Accessible surface: 467.617	Positive charged surface: 319.451	Negative charged surface: 141.914	Volume: 238.375
Hydrophobic surface: 350.068	Hydrophilic surface: 117.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.