MMsINC Database Search


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MMsINC code: MMs03244584

Type: Neutral
Formula: C₁₆H₁₇N₇

SMILES:

n1c(N)c2c(nc1N1CCN(CC1)c1ncccn1)cccc2

InChI:

InChI=1/C16H17N7/c17-14-12-4-1-2-5-13(12)20-16(21-14)23-10-8-22(9-11-23)15-18-6-3-7-19-15/h1-7H,8-11H2,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.981 kcal/mol

Physical Properties
Molecular Weight: 307.361 g/mol	logS: -4.0709	SlogP: 1.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0256393	Sterimol/B1: 2.96516	Sterimol/B2: 2.97929	Sterimol/B3: 3.77891
Sterimol/B4: 5.43051	Sterimol/L: 18.0387

Surface and Volume Properties
Accessible surface: 549.974	Positive charged surface: 417.661	Negative charged surface: 126.778	Volume: 290.125
Hydrophobic surface: 410.215	Hydrophilic surface: 139.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.