MMsINC Database Search


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MMsINC code: MMs02648192

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(CCCC(=O)Nc2ncccn2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H14N4O3/c21-13(19-16-17-8-4-9-18-16)7-3-10-20-14(22)11-5-1-2-6-12(11)15(20)23/h1-2,4-6,8-9H,3,7,10H2,(H,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4565 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.51945	SlogP: 1.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0488334	Sterimol/B1: 3.30791	Sterimol/B2: 3.31382	Sterimol/B3: 4.68757
Sterimol/B4: 5.15951	Sterimol/L: 18.2511

Surface and Volume Properties
Accessible surface: 559.97	Positive charged surface: 362.466	Negative charged surface: 197.504	Volume: 283.5
Hydrophobic surface: 400.726	Hydrophilic surface: 159.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.