MMsINC Database Search


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MMsINC code: MMs00580708

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

[nH]1c2c(nc1)C(NCC2)c1ccccc1

InChI:

InChI=1/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9333 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.98721	SlogP: 1.74027	Reactive groups: 0

Topological Properties
Globularity: 0.176614	Sterimol/B1: 3.41917	Sterimol/B2: 4.25394	Sterimol/B3: 4.4137
Sterimol/B4: 5.13211	Sterimol/L: 11.8052

Surface and Volume Properties
Accessible surface: 411.801	Positive charged surface: 309.437	Negative charged surface: 102.364	Volume: 202
Hydrophobic surface: 347.543	Hydrophilic surface: 64.258

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

MMs00580709
CHEMBLOCK-ZINC04877299