MMsINC Database Search


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MMsINC code: MMs00129850

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC1CC1

InChI:

InChI=1/C14H15N3O2/c1-9-11-4-2-3-5-12(11)14(19)17(16-9)8-13(18)15-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0175 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.81777	SlogP: 1.145	Reactive groups: 0

Topological Properties
Globularity: 0.0591416	Sterimol/B1: 2.16152	Sterimol/B2: 3.13974	Sterimol/B3: 3.53532
Sterimol/B4: 7.44209	Sterimol/L: 15.0984

Surface and Volume Properties
Accessible surface: 499.539	Positive charged surface: 313.569	Negative charged surface: 185.97	Volume: 248.75
Hydrophobic surface: 358.627	Hydrophilic surface: 140.912

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.