MMsINC Database Search


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MMsINC code: MMs03167955

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

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

InChI:

InChI=1/C12H17N3O2/c1-14-8-11(16)15-10(12(13)17)7-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H2,13,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7857 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.63798	SlogP: -0.58143	Reactive groups: 0

Topological Properties
Globularity: 0.120776	Sterimol/B1: 3.12197	Sterimol/B2: 3.74684	Sterimol/B3: 4.68553
Sterimol/B4: 7.01442	Sterimol/L: 12.5829

Surface and Volume Properties
Accessible surface: 475.626	Positive charged surface: 329.348	Negative charged surface: 146.278	Volume: 234.875
Hydrophobic surface: 323.222	Hydrophilic surface: 152.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.