MMsINC Database Search


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MMsINC code: MMs03791412

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

OC(=O)C(N)Cc1nc2c(cc1)ccc1c2nccc1

InChI:

InChI=1/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7866 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.43711	SlogP: 1.73737	Reactive groups: 0

Topological Properties
Globularity: 0.0539015	Sterimol/B1: 2.94124	Sterimol/B2: 3.26189	Sterimol/B3: 3.64693
Sterimol/B4: 7.60276	Sterimol/L: 14.041

Surface and Volume Properties
Accessible surface: 493.65	Positive charged surface: 303.803	Negative charged surface: 178.776	Volume: 248.125
Hydrophobic surface: 318.657	Hydrophilic surface: 174.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.