MMsINC Database Search


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MMsINC code: MMs00783110

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NC1CCN(CC1)C)c1cccnc1

InChI:

InChI=1/C12H17N3O/c1-15-7-4-11(5-8-15)14-12(16)10-3-2-6-13-9-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1812 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -0.72314	SlogP: 0.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0496966	Sterimol/B1: 2.91743	Sterimol/B2: 3.28827	Sterimol/B3: 3.40143
Sterimol/B4: 3.54651	Sterimol/L: 15.1078

Surface and Volume Properties
Accessible surface: 450.634	Positive charged surface: 364.961	Negative charged surface: 85.6737	Volume: 223.375
Hydrophobic surface: 394.155	Hydrophilic surface: 56.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00783111
CHEMBRIDGE-ZINC04749111