MMsINC Database Search


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MMsINC code: MMs01014648

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O1c2c(N(CC1C)C(=O)n1ccnc1)cc(cc2)C

InChI:

InChI=1/C14H15N3O2/c1-10-3-4-13-12(7-10)17(8-11(2)19-13)14(18)16-6-5-15-9-16/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.891 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.82986	SlogP: 2.44712	Reactive groups: 0

Topological Properties
Globularity: 0.0409471	Sterimol/B1: 2.70933	Sterimol/B2: 2.97405	Sterimol/B3: 3.13282
Sterimol/B4: 7.9108	Sterimol/L: 13.0633

Surface and Volume Properties
Accessible surface: 466.828	Positive charged surface: 309.257	Negative charged surface: 157.57	Volume: 243.875
Hydrophobic surface: 369.839	Hydrophilic surface: 96.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.