MMsINC Database Search


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MMsINC code: MMs02821555

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

OC(=O)c1cc2ncn(c2nc1)CCc1ccccc1

InChI:

InChI=1/C15H13N3O2/c19-15(20)12-8-13-14(16-9-12)18(10-17-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9487 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.47628	SlogP: 2.63857	Reactive groups: 0

Topological Properties
Globularity: 0.0185104	Sterimol/B1: 2.73304	Sterimol/B2: 2.89239	Sterimol/B3: 3.4016
Sterimol/B4: 6.02365	Sterimol/L: 16.1516

Surface and Volume Properties
Accessible surface: 499.204	Positive charged surface: 317.54	Negative charged surface: 181.664	Volume: 252.75
Hydrophobic surface: 368.082	Hydrophilic surface: 131.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02821556
PUBCHEM-ZINC01840997