MMsINC Database Search


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MMsINC code: MMs02858773

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NCCCc1ccccc1)NC(=O)N

InChI:

InChI=1/C11H15N3O2/c12-10(15)14-11(16)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6939 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.96999	SlogP: 0.99707	Reactive groups: 0

Topological Properties
Globularity: 0.0576027	Sterimol/B1: 2.30804	Sterimol/B2: 3.61693	Sterimol/B3: 3.62216
Sterimol/B4: 4.23205	Sterimol/L: 16.5428

Surface and Volume Properties
Accessible surface: 466.805	Positive charged surface: 305.196	Negative charged surface: 161.608	Volume: 215.5
Hydrophobic surface: 279.969	Hydrophilic surface: 186.836

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.