MMsINC Database Search


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MMsINC code: MMs02928352

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCc1n(ncc1)C

InChI:

InChI=1/C15H14N4O2/c1-19-12(7-8-17-19)10-16-15(20)13-9-14(21-18-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3206 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -2.97633	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0525361	Sterimol/B1: 2.10534	Sterimol/B2: 3.62658	Sterimol/B3: 4.28021
Sterimol/B4: 6.08011	Sterimol/L: 17.586

Surface and Volume Properties
Accessible surface: 539.924	Positive charged surface: 331.387	Negative charged surface: 208.536	Volume: 267.875
Hydrophobic surface: 430.368	Hydrophilic surface: 109.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.