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MMsINC code: MMs00829681

Type: Neutral
Formula: C₁₀H₁₅N₃

SMILES:

n1cccc(C2N(CCC2)C)c1N

InChI:

InChI=1/C10H15N3/c1-13-7-3-5-9(13)8-4-2-6-12-10(8)11/h2,4,6,9H,3,5,7H2,1H3,(H2,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9419 kcal/mol

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -0.58271	SlogP: 1.526	Reactive groups: 0

Topological Properties
Globularity: 0.251675	Sterimol/B1: 2.26793	Sterimol/B2: 3.66517	Sterimol/B3: 4.73913
Sterimol/B4: 5.58966	Sterimol/L: 10.862

Surface and Volume Properties
Accessible surface: 380.546	Positive charged surface: 308.982	Negative charged surface: 71.5636	Volume: 187
Hydrophobic surface: 305.95	Hydrophilic surface: 74.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00829683
CHEMDIV-ZINC00040177