MMsINC Database Search


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MMsINC code: MMs02385199

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1c(nc2n(ncc2c1NC)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9186 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.62676	SlogP: 2.47404	Reactive groups: 0

Topological Properties
Globularity: 0.0235479	Sterimol/B1: 2.75819	Sterimol/B2: 2.91933	Sterimol/B3: 4.64268
Sterimol/B4: 5.1619	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 504.597	Positive charged surface: 352.396	Negative charged surface: 145.949	Volume: 252.75
Hydrophobic surface: 446.253	Hydrophilic surface: 58.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.