MMsINC Database Search


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MMsINC code: MMs00476659

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

[nH]1c2c(nc1C1NCCCC1)cccc2

InChI:

InChI=1/C12H15N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.052 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.13105	SlogP: 2.473	Reactive groups: 0

Topological Properties
Globularity: 0.0819708	Sterimol/B1: 3.43004	Sterimol/B2: 3.60026	Sterimol/B3: 3.75617
Sterimol/B4: 4.41342	Sterimol/L: 13.7716

Surface and Volume Properties
Accessible surface: 427.229	Positive charged surface: 300.157	Negative charged surface: 127.072	Volume: 207.75
Hydrophobic surface: 365.307	Hydrophilic surface: 61.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00476660
AURORAFEINCHEMIE-ZINC05974885