MMsINC Database Search


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MMsINC code: MMs01733495

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O(C)c1cc2nc([nH]c2cc1)N1CCCC1

InChI:

InChI=1/C12H15N3O/c1-16-9-4-5-10-11(8-9)14-12(13-10)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2477 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.93649	SlogP: 2.1717	Reactive groups: 0

Topological Properties
Globularity: 0.0346508	Sterimol/B1: 2.72491	Sterimol/B2: 3.21736	Sterimol/B3: 3.51818
Sterimol/B4: 4.68867	Sterimol/L: 14.6805

Surface and Volume Properties
Accessible surface: 442.116	Positive charged surface: 338.605	Negative charged surface: 103.51	Volume: 214.75
Hydrophobic surface: 367.396	Hydrophilic surface: 74.72

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: no related molecules available.