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MMsINC code: MMs00484164

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NC(C(=O)N)C)C(N)Cc1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-8(11(14)16)15-12(17)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H2,14,16)(H,15,17)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4987 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.88961	SlogP: -0.45363	Reactive groups: 0

Topological Properties
Globularity: 0.0541808	Sterimol/B1: 2.35024	Sterimol/B2: 3.33969	Sterimol/B3: 4.24766
Sterimol/B4: 4.8915	Sterimol/L: 14.8593

Surface and Volume Properties
Accessible surface: 474.778	Positive charged surface: 291.996	Negative charged surface: 182.781	Volume: 232
Hydrophobic surface: 273.073	Hydrophilic surface: 201.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484165
BACHEM-ZINC02561085