MMsINC Database Search


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MMsINC code: MMs00115192

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(NCCc1ccccc1)c1cc(ncc1)\C=N\O

InChI:

InChI=1/C15H15N3O2/c19-15(13-7-9-16-14(10-13)11-18-20)17-8-6-12-4-2-1-3-5-12/h1-5,7,9-11,20H,6,8H2,(H,17,19)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8637 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.07649	SlogP: 1.86217	Reactive groups: 0

Topological Properties
Globularity: 0.0365821	Sterimol/B1: 2.81791	Sterimol/B2: 3.61712	Sterimol/B3: 3.61912
Sterimol/B4: 5.28234	Sterimol/L: 19.2996

Surface and Volume Properties
Accessible surface: 543.24	Positive charged surface: 338.403	Negative charged surface: 204.837	Volume: 262.375
Hydrophobic surface: 376.751	Hydrophilic surface: 166.489

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: no related molecules available.