MMsINC Database Search


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MMsINC code: MMs00553835

Type: Neutral
Formula: C₁₇H₁₅N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C(/C)\c1ncccc1)cccc2C

InChI:

InChI=1/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.123 kcal/mol

Physical Properties
Molecular Weight: 317.356 g/mol	logS: -4.73562	SlogP: 3.04562	Reactive groups: 0

Topological Properties
Globularity: 0.00325177	Sterimol/B1: 2.11084	Sterimol/B2: 2.5123	Sterimol/B3: 2.90163
Sterimol/B4: 6.1295	Sterimol/L: 18.6544

Surface and Volume Properties
Accessible surface: 580.737	Positive charged surface: 352.028	Negative charged surface: 222.897	Volume: 298.875
Hydrophobic surface: 448.81	Hydrophilic surface: 131.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.