MMsINC Database Search


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MMsINC code: MMs03168968

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccc(cc1)CCCC

InChI:

InChI=1/C15H17N5/c1-2-3-4-10-5-7-11(8-6-10)14-19-12-13(16)17-9-18-15(12)20-14/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3469 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -6.20932	SlogP: 2.94467	Reactive groups: 0

Topological Properties
Globularity: 0.0338595	Sterimol/B1: 2.1042	Sterimol/B2: 3.96887	Sterimol/B3: 4.1395
Sterimol/B4: 4.53994	Sterimol/L: 17.8791

Surface and Volume Properties
Accessible surface: 528.634	Positive charged surface: 380.398	Negative charged surface: 148.236	Volume: 267.125
Hydrophobic surface: 333.273	Hydrophilic surface: 195.361

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.