MMsINC Database Search


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MMsINC code: MMs02256400

Type: Neutral
Formula: C₁₀H₁₅N₃

SMILES:

N(=NN(C)C)c1cccc(C)c1C

InChI:

InChI=1/C10H15N3/c1-8-6-5-7-10(9(8)2)11-12-13(3)4/h5-7H,1-4H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3387 kcal/mol

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -1.86108	SlogP: 2.86374	Reactive groups: 0

Topological Properties
Globularity: 0.0236051	Sterimol/B1: 2.51254	Sterimol/B2: 2.51824	Sterimol/B3: 3.15672
Sterimol/B4: 5.63063	Sterimol/L: 12.9758

Surface and Volume Properties
Accessible surface: 418.489	Positive charged surface: 302.534	Negative charged surface: 115.955	Volume: 196.375
Hydrophobic surface: 417.093	Hydrophilic surface: 1.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.