MMsINC Database Search


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MMsINC code: MMs03269993

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NC(C)C)c1ccc(cc1)CN=NC

InChI:

InChI=1/C12H17N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9H,8H2,1-3H3,(H,15,16)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.884 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -2.19841	SlogP: 2.6732	Reactive groups: 0

Topological Properties
Globularity: 0.053144	Sterimol/B1: 2.84167	Sterimol/B2: 3.51194	Sterimol/B3: 3.55367
Sterimol/B4: 4.47845	Sterimol/L: 15.5654

Surface and Volume Properties
Accessible surface: 491.798	Positive charged surface: 340.7	Negative charged surface: 151.098	Volume: 231.25
Hydrophobic surface: 379.99	Hydrophilic surface: 111.808

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: no related molecules available.