MMsINC Database Search


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MMsINC code: MMs00923141

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C(C(=O)NCCCn1ccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H16N4O2/c21-15(13-10-19-14-5-2-1-4-12(13)14)16(22)18-6-3-8-20-9-7-17-11-20/h1-2,4-5,7,9-11,19H,3,6,8H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.765 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.6466	SlogP: 2.02	Reactive groups: 0

Topological Properties
Globularity: 0.0201777	Sterimol/B1: 2.52161	Sterimol/B2: 3.55189	Sterimol/B3: 3.66183
Sterimol/B4: 6.06227	Sterimol/L: 19.0954

Surface and Volume Properties
Accessible surface: 555.071	Positive charged surface: 361.475	Negative charged surface: 187.752	Volume: 284.375
Hydrophobic surface: 399.698	Hydrophilic surface: 155.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.