MMsINC Database Search


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MMsINC code: MMs02042610

Type: Neutral
Formula: C₁₅H₁₇N₇

SMILES:

n1cnc2n(nnc2c1N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C15H17N7/c1-20-14-13(18-19-20)15(17-11-16-14)22-9-7-21(8-10-22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.063 kcal/mol

Physical Properties
Molecular Weight: 295.35 g/mol	logS: -2.82729	SlogP: 1.4441	Reactive groups: 0

Topological Properties
Globularity: 0.0347147	Sterimol/B1: 2.55517	Sterimol/B2: 2.72277	Sterimol/B3: 3.34813
Sterimol/B4: 5.74407	Sterimol/L: 17.1033

Surface and Volume Properties
Accessible surface: 526.784	Positive charged surface: 380.937	Negative charged surface: 145.847	Volume: 278.625
Hydrophobic surface: 395.365	Hydrophilic surface: 131.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.