MMsINC Database Search


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MMsINC code: MMs02656452

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C1N(C)C(=O)NC(NCc2ccccc2)=C1N(C=O)C

InChI:

InChI=1/C14H16N4O3/c1-17(9-19)11-12(16-14(21)18(2)13(11)20)15-8-10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8072 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.22507	SlogP: 0.4815	Reactive groups: 0

Topological Properties
Globularity: 0.099639	Sterimol/B1: 3.52255	Sterimol/B2: 3.67434	Sterimol/B3: 3.95546
Sterimol/B4: 6.26705	Sterimol/L: 14.9723

Surface and Volume Properties
Accessible surface: 515.611	Positive charged surface: 352.422	Negative charged surface: 163.189	Volume: 268.25
Hydrophobic surface: 363.576	Hydrophilic surface: 152.035

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.