MMsINC Database Search


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MMsINC code: MMs00099712

Type: Neutral
Formula: C₁₀H₁₅N₃

SMILES:

n1cc(ccc1N)C1N(CCC1)C

InChI:

InChI=1/C10H15N3/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3,(H2,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0252 kcal/mol

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

Topological Properties
Globularity: 0.17173	Sterimol/B1: 2.29935	Sterimol/B2: 2.43665	Sterimol/B3: 4.76927
Sterimol/B4: 5.28454	Sterimol/L: 11.6063

Surface and Volume Properties
Accessible surface: 388.64	Positive charged surface: 313.016	Negative charged surface: 75.6233	Volume: 187.25
Hydrophobic surface: 295.094	Hydrophilic surface: 93.546

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

MMs00099714
ASINEX-ZINC00251181