MMsINC Database Search


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MMsINC code: MMs02382228

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C1NC(=NC(=C1CCCN)c1ccccc1)N

InChI:

InChI=1/C13H16N4O/c14-8-4-7-10-11(9-5-2-1-3-6-9)16-13(15)17-12(10)18/h1-3,5-6H,4,7-8,14H2,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.76697 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -2.46515	SlogP: 0.5811	Reactive groups: 0

Topological Properties
Globularity: 0.17485	Sterimol/B1: 2.25503	Sterimol/B2: 3.51471	Sterimol/B3: 3.55132
Sterimol/B4: 8.2249	Sterimol/L: 12.3872

Surface and Volume Properties
Accessible surface: 469.675	Positive charged surface: 326.154	Negative charged surface: 143.522	Volume: 240.75
Hydrophobic surface: 252.025	Hydrophilic surface: 217.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02382229
NCID-ZINC03954243