MMsINC Database Search


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MMsINC code: MMs03432274

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(C)C)C

InChI:

InChI=1/C14H17N5/c1-7(2)19-8(3)6-9-11(19)5-4-10-12(9)13(15)18-14(16)17-10/h4-7H,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7974 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.6409	SlogP: 2.73372	Reactive groups: 0

Topological Properties
Globularity: 0.0580828	Sterimol/B1: 2.35655	Sterimol/B2: 3.61584	Sterimol/B3: 3.62945
Sterimol/B4: 7.2575	Sterimol/L: 13.4206

Surface and Volume Properties
Accessible surface: 472.697	Positive charged surface: 311.754	Negative charged surface: 150.191	Volume: 251.75
Hydrophobic surface: 253.242	Hydrophilic surface: 219.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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.