MMsINC Database Search


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MMsINC code: MMs03828276

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

[nH]1c2ncnc(Nc3c(cc(cc3C)C)C)c2nc1

InChI:

InChI=1/C14H15N5/c1-8-4-9(2)11(10(3)5-8)19-14-12-13(16-6-15-12)17-7-18-14/h4-7H,1-3H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3452 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -4.19838	SlogP: 3.02176	Reactive groups: 0

Topological Properties
Globularity: 0.0849453	Sterimol/B1: 3.40018	Sterimol/B2: 3.65845	Sterimol/B3: 3.76848
Sterimol/B4: 5.36199	Sterimol/L: 14.2186

Surface and Volume Properties
Accessible surface: 486.525	Positive charged surface: 346.341	Negative charged surface: 140.184	Volume: 247.625
Hydrophobic surface: 375.572	Hydrophilic surface: 110.953

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.