MMsINC Database Search


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MMsINC code: MMs03281655

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1N)C

InChI:

InChI=1/C10H13N3O2/c1-6(14)12-8-3-4-10(9(11)5-8)13-7(2)15/h3-5H,11H2,1-2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9129 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.52466	SlogP: 1.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0201251	Sterimol/B1: 2.55798	Sterimol/B2: 2.56393	Sterimol/B3: 3.8804
Sterimol/B4: 4.61266	Sterimol/L: 14.1857

Surface and Volume Properties
Accessible surface: 419.554	Positive charged surface: 272.303	Negative charged surface: 147.251	Volume: 194.875
Hydrophobic surface: 270.591	Hydrophilic surface: 148.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.