MMsINC Database Search


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MMsINC code: MMs00077097

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(CCC(=O)Nc2cccnc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13N3O3/c20-14(18-11-4-3-8-17-10-11)7-9-19-15(21)12-5-1-2-6-13(12)16(19)22/h1-6,8,10H,7,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7788 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.55494	SlogP: 1.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0378959	Sterimol/B1: 2.38696	Sterimol/B2: 3.62325	Sterimol/B3: 3.95301
Sterimol/B4: 4.15143	Sterimol/L: 18.0708

Surface and Volume Properties
Accessible surface: 526.185	Positive charged surface: 325.691	Negative charged surface: 200.494	Volume: 271.625
Hydrophobic surface: 392.194	Hydrophilic surface: 133.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.