MMsINC Database Search


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MMsINC code: MMs02087704

Type: Neutral
Formula: C₁₃H₁₆N₄O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C13H16N4O3/c14-5-6-16-11(13(19)20)7-12(18)17-10-4-2-1-3-9(10)8-15/h1-4,11,16H,5-7,14H2,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.671 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -1.27396	SlogP: -0.111616	Reactive groups: 0

Topological Properties
Globularity: 0.0351009	Sterimol/B1: 2.66304	Sterimol/B2: 3.07373	Sterimol/B3: 3.10012
Sterimol/B4: 7.38284	Sterimol/L: 14.0829

Surface and Volume Properties
Accessible surface: 526.163	Positive charged surface: 339.052	Negative charged surface: 187.111	Volume: 258.5
Hydrophobic surface: 263.065	Hydrophilic surface: 263.098

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.