MMsINC Database Search


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MMsINC code: MMs00016403

Type: Tautomer
Formula: C₁₀H₁₅N₃

SMILES:

N(Cc1cc(ccc1)CN)C(=N)C

InChI:

InChI=1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1677 kcal/mol

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -1.40405	SlogP: 1.76487	Reactive groups: 1

Topological Properties
Globularity: 0.100861	Sterimol/B1: 2.34673	Sterimol/B2: 2.96947	Sterimol/B3: 4.40881
Sterimol/B4: 5.35932	Sterimol/L: 13.0351

Surface and Volume Properties
Accessible surface: 416.592	Positive charged surface: 287.178	Negative charged surface: 129.414	Volume: 191.875
Hydrophobic surface: 272.962	Hydrophilic surface: 143.63

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00016402
ACROSORGANICS-ZINC03951312