MMsINC Database Search


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MMsINC code: MMs02877543

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C(NNC(=O)Nc1cc(cc(c1)C)C)C(=O)N

InChI:

InChI=1/C11H14N4O3/c1-6-3-7(2)5-8(4-6)13-11(18)15-14-10(17)9(12)16/h3-5H,1-2H3,(H2,12,16)(H,14,17)(H2,13,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7431 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -2.93908	SlogP: -0.05856	Reactive groups: 0

Topological Properties
Globularity: 0.0238419	Sterimol/B1: 2.12818	Sterimol/B2: 2.68288	Sterimol/B3: 2.90731
Sterimol/B4: 7.13269	Sterimol/L: 14.9033

Surface and Volume Properties
Accessible surface: 480.769	Positive charged surface: 289.938	Negative charged surface: 190.831	Volume: 225.5
Hydrophobic surface: 245.231	Hydrophilic surface: 235.538

Pharmacophoric Properties
Hydrogen bond donors: 4	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.