MMsINC Database Search


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MMsINC code: MMs02212988

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

n1c(N)c2nc(cnc2nc1N)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H15N7/c18-15-14-16(24-17(19)23-15)21-9-11(22-14)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H4,18,19,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3717 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -4.77392	SlogP: 2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0776813	Sterimol/B1: 2.69556	Sterimol/B2: 3.80766	Sterimol/B3: 4.82257
Sterimol/B4: 7.13831	Sterimol/L: 17.0924

Surface and Volume Properties
Accessible surface: 570.325	Positive charged surface: 366.539	Negative charged surface: 192.714	Volume: 294.625
Hydrophobic surface: 332.154	Hydrophilic surface: 238.171

Pharmacophoric Properties
Hydrogen bond donors: 3	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.