MMsINC Database Search


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MMsINC code: MMs00130082

Type: Neutral
Formula: C₁₅H₂₀N₆O

SMILES:

O=C(N)C1CCN(CC1)Cc1nnnn1Cc1ccccc1

InChI:

InChI=1/C15H20N6O/c16-15(22)13-6-8-20(9-7-13)11-14-17-18-19-21(14)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,16,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9859 kcal/mol

Physical Properties
Molecular Weight: 300.366 g/mol	logS: -1.28806	SlogP: 0.9515	Reactive groups: 0

Topological Properties
Globularity: 0.144352	Sterimol/B1: 2.22326	Sterimol/B2: 3.24351	Sterimol/B3: 4.62553
Sterimol/B4: 6.55969	Sterimol/L: 15.4525

Surface and Volume Properties
Accessible surface: 529.8	Positive charged surface: 314.425	Negative charged surface: 181.543	Volume: 286
Hydrophobic surface: 373.54	Hydrophilic surface: 156.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00130083
ASINEX-ZINC00413437