MMsINC Database Search


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MMsINC code: MMs03265850

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[nH]1c2cc(ccc2nc1N)CCCC

InChI:

InChI=1/C11H15N3/c1-2-3-4-8-5-6-9-10(7-8)14-11(12)13-9/h5-7H,2-4H2,1H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7658 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -4.14678	SlogP: 2.48767	Reactive groups: 0

Topological Properties
Globularity: 0.056516	Sterimol/B1: 2.26343	Sterimol/B2: 2.63409	Sterimol/B3: 4.23065
Sterimol/B4: 5.19743	Sterimol/L: 14.6981

Surface and Volume Properties
Accessible surface: 427.044	Positive charged surface: 302.558	Negative charged surface: 124.487	Volume: 199
Hydrophobic surface: 268.463	Hydrophilic surface: 158.581

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

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Ions/Tautomers related molecules: no related molecules available.