MMsINC Database Search


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MMsINC code: MMs00501331

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=C1N(Cc2nc3n(c2)C=CC(=C3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13N3O2/c1-11-6-7-19-9-12(18-15(19)8-11)10-20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0485 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.41679	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.107025	Sterimol/B1: 2.47068	Sterimol/B2: 3.37015	Sterimol/B3: 4.64121
Sterimol/B4: 5.92761	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 518.718	Positive charged surface: 290.984	Negative charged surface: 227.734	Volume: 273.25
Hydrophobic surface: 414.252	Hydrophilic surface: 104.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.