MMsINC Database Search


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MMsINC code: MMs00261867

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O=C1N(N)C(=Nc2c1cccc2)CCCCC

InChI:

InChI=1/C13H17N3O/c1-2-3-4-9-12-15-11-8-6-5-7-10(11)13(17)16(12)14/h5-8H,2-4,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3942 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.92617	SlogP: 2.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0201409	Sterimol/B1: 2.39799	Sterimol/B2: 2.44825	Sterimol/B3: 4.25284
Sterimol/B4: 5.90583	Sterimol/L: 15.0224

Surface and Volume Properties
Accessible surface: 473.636	Positive charged surface: 327.192	Negative charged surface: 146.445	Volume: 235.25
Hydrophobic surface: 349.647	Hydrophilic surface: 123.989

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.