MMsINC Database Search


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MMsINC code: MMs01539184

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NCc1ccccc1)CCC(=O)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3545 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.55334	SlogP: 0.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0548697	Sterimol/B1: 2.5757	Sterimol/B2: 3.23791	Sterimol/B3: 3.96376
Sterimol/B4: 4.30799	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 472.893	Positive charged surface: 308.779	Negative charged surface: 164.114	Volume: 215.25
Hydrophobic surface: 287.539	Hydrophilic surface: 185.354

Pharmacophoric Properties
Hydrogen bond donors: 3	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.