MMsINC Database Search


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MMsINC code: MMs02310357

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(N(Cc1ccccc1)C(=O)N)CCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2493 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.33282	SlogP: 0.7091	Reactive groups: 0

Topological Properties
Globularity: 0.119088	Sterimol/B1: 2.17892	Sterimol/B2: 3.21703	Sterimol/B3: 4.65309
Sterimol/B4: 6.5387	Sterimol/L: 12.7121

Surface and Volume Properties
Accessible surface: 432.654	Positive charged surface: 292.403	Negative charged surface: 140.252	Volume: 214.75
Hydrophobic surface: 261.099	Hydrophilic surface: 171.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02310358
NCID-ZINC01674975