MMsINC Database Search


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MMsINC code: MMs00454999

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=C(Nc1cc(N)ccc1NC(=O)C)C

InChI:

InChI=1/C10H13N3O2/c1-6(14)12-9-4-3-8(11)5-10(9)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)=65.2817 kcal/mol

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

Topological Properties
Globularity: 0.0270325	Sterimol/B1: 2.5404	Sterimol/B2: 2.57019	Sterimol/B3: 4.8732
Sterimol/B4: 5.92953	Sterimol/L: 11.4915

Surface and Volume Properties
Accessible surface: 420.743	Positive charged surface: 272.843	Negative charged surface: 147.9	Volume: 197.5
Hydrophobic surface: 271.266	Hydrophilic surface: 149.477

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.