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MMsINC code: MMs00580610

Type: Neutral
Formula: C₁₃H₁₈N₆O

SMILES:

O=C(N1CCN(CC1)C(N=C(N)N)=N)c1ccccc1

InChI:

InChI=1/C13H18N6O/c14-12(15)17-13(16)19-8-6-18(7-9-19)11(20)10-4-2-1-3-5-10/h1-5H,6-9H2,(H5,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2847 kcal/mol

Physical Properties
Molecular Weight: 274.328 g/mol	logS: -2.2177	SlogP: -0.34743	Reactive groups: 0

Topological Properties
Globularity: 0.0828006	Sterimol/B1: 2.66501	Sterimol/B2: 3.26077	Sterimol/B3: 3.65148
Sterimol/B4: 6.56742	Sterimol/L: 14.0255

Surface and Volume Properties
Accessible surface: 514.342	Positive charged surface: 362.773	Negative charged surface: 151.569	Volume: 263.75
Hydrophobic surface: 292.699	Hydrophilic surface: 221.643

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

MMs00580611
CHEMBLOCK-ZINC04789038