MMsINC Database Search


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MMsINC code: MMs03313180

Type: Neutral
Formula: C₁₆H₁₃N₇

SMILES:

n1c2n(c3c(c2nnc1N\N=C\c1ccncc1)cccc3)C

InChI:

InChI=1/C16H13N7/c1-23-13-5-3-2-4-12(13)14-15(23)19-16(22-20-14)21-18-10-11-6-8-17-9-7-11/h2-10H,1H3,(H,19,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9257 kcal/mol

Physical Properties
Molecular Weight: 303.329 g/mol	logS: -4.01008	SlogP: 2.7167	Reactive groups: 0

Topological Properties
Globularity: 0.00194413	Sterimol/B1: 2.05514	Sterimol/B2: 2.10702	Sterimol/B3: 2.51266
Sterimol/B4: 7.32168	Sterimol/L: 18.7499

Surface and Volume Properties
Accessible surface: 556.919	Positive charged surface: 373.168	Negative charged surface: 178.19	Volume: 283.875
Hydrophobic surface: 425.549	Hydrophilic surface: 131.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.