MMsINC Database Search


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MMsINC code: MMs00520434

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n12N=C(N3CCCCC3)C=Cc1nnc2-c1ccccc1

InChI:

InChI=1/C16H17N5/c1-3-7-13(8-4-1)16-18-17-14-9-10-15(19-21(14)16)20-11-5-2-6-12-20/h1,3-4,7-10H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0591 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.05051	SlogP: 2.6194	Reactive groups: 0

Topological Properties
Globularity: 0.0376787	Sterimol/B1: 2.52462	Sterimol/B2: 3.07453	Sterimol/B3: 3.17063
Sterimol/B4: 8.02923	Sterimol/L: 14.703

Surface and Volume Properties
Accessible surface: 509.351	Positive charged surface: 312.92	Negative charged surface: 196.431	Volume: 273.5
Hydrophobic surface: 438.574	Hydrophilic surface: 70.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.