MMsINC Database Search


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MMsINC code: MMs01675218

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(NN=C1CCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H17N3O/c20-16(19-18-13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17-15/h4-6,9-11H,1-3,7-8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8358 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.64195	SlogP: 3.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0231899	Sterimol/B1: 2.98129	Sterimol/B2: 3.15065	Sterimol/B3: 3.41137
Sterimol/B4: 6.22814	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 522.713	Positive charged surface: 318.22	Negative charged surface: 198.957	Volume: 268.375
Hydrophobic surface: 438.689	Hydrophilic surface: 84.024

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.