MMsINC Database Search


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MMsINC code: MMs00897285

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(CC(=O)NCc2ncccc2)C(=O)Nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.206 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -2.66716	SlogP: 1.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0299675	Sterimol/B1: 2.55935	Sterimol/B2: 3.02999	Sterimol/B3: 3.57246
Sterimol/B4: 6.04	Sterimol/L: 18.3111

Surface and Volume Properties
Accessible surface: 547.172	Positive charged surface: 336.505	Negative charged surface: 210.667	Volume: 280.25
Hydrophobic surface: 390.479	Hydrophilic surface: 156.693

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.