MMsINC Database Search


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MMsINC code: MMs02858775

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=C(NCCc1ccccc1)NC(=O)N

InChI:

InChI=1/C10H13N3O2/c11-9(14)13-10(15)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.67142 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.76822	SlogP: 0.60697	Reactive groups: 0

Topological Properties
Globularity: 0.0554622	Sterimol/B1: 3.004	Sterimol/B2: 3.61737	Sterimol/B3: 3.61966
Sterimol/B4: 3.74059	Sterimol/L: 15.5102

Surface and Volume Properties
Accessible surface: 438.066	Positive charged surface: 279.709	Negative charged surface: 158.357	Volume: 199
Hydrophobic surface: 248.915	Hydrophilic surface: 189.151

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.