MMsINC Database Search


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MMsINC code: MMs00054780

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

[nH]1c2c(nc1CN1CCNCC1)cccc2

InChI:

InChI=1/C12H16N4/c1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16/h1-4,13H,5-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6757 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -1.42363	SlogP: 1.2345	Reactive groups: 0

Topological Properties
Globularity: 0.10667	Sterimol/B1: 3.17468	Sterimol/B2: 3.35071	Sterimol/B3: 3.69455
Sterimol/B4: 4.48106	Sterimol/L: 13.7083

Surface and Volume Properties
Accessible surface: 447.917	Positive charged surface: 334.991	Negative charged surface: 112.926	Volume: 218.5
Hydrophobic surface: 365.556	Hydrophilic surface: 82.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00054782
APOLLO-ZINC02572587