MMsINC Database Search


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MMsINC code: MMs00321518

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(N1CCCCC1)c1cc(N)cc(N)c1

InChI:

InChI=1/C12H17N3O/c13-10-6-9(7-11(14)8-10)12(16)15-4-2-1-3-5-15/h6-8H,1-5,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.189 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.62093	SlogP: 1.4771	Reactive groups: 0

Topological Properties
Globularity: 0.108547	Sterimol/B1: 2.68368	Sterimol/B2: 3.25569	Sterimol/B3: 3.55243
Sterimol/B4: 5.98728	Sterimol/L: 12.5494

Surface and Volume Properties
Accessible surface: 437.757	Positive charged surface: 325.816	Negative charged surface: 111.941	Volume: 218.625
Hydrophobic surface: 283.262	Hydrophilic surface: 154.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.