MMsINC Database Search


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MMsINC code: MMs01111806

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O=C1N(N(C(=O)C)C(=C1)C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C14H15N3O3/c1-9-7-14(20)17(16(9)11(3)19)13-6-4-5-12(8-13)15-10(2)18/h4-8H,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.381 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.60386	SlogP: 1.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0965567	Sterimol/B1: 2.67071	Sterimol/B2: 3.34978	Sterimol/B3: 3.77938
Sterimol/B4: 6.13461	Sterimol/L: 14.7671

Surface and Volume Properties
Accessible surface: 483.944	Positive charged surface: 273.467	Negative charged surface: 210.477	Volume: 252.375
Hydrophobic surface: 359.691	Hydrophilic surface: 124.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.