MMsINC Database Search


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MMsINC code: MMs00087775

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

n1c2c(n(CCN3CCCC3)c1N)cccc2

InChI:

InChI=1/C13H18N4/c14-13-15-11-5-1-2-6-12(11)17(13)10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8202 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -2.47148	SlogP: 1.9807	Reactive groups: 0

Topological Properties
Globularity: 0.0580224	Sterimol/B1: 3.16154	Sterimol/B2: 3.24077	Sterimol/B3: 3.30044
Sterimol/B4: 6.38911	Sterimol/L: 14.0148

Surface and Volume Properties
Accessible surface: 468.98	Positive charged surface: 336.049	Negative charged surface: 132.931	Volume: 238.25
Hydrophobic surface: 373.208	Hydrophilic surface: 95.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00087777
ASINEX-ZINC00186853