MMsINC Database Search


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MMsINC code: MMs02610743

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

n1c(cc(nc1-c1ncccc1)Nc1ncccn1)-c1ccncc1

InChI:

InChI=1/C18H13N7/c1-2-7-20-14(4-1)17-23-15(13-5-10-19-11-6-13)12-16(24-17)25-18-21-8-3-9-22-18/h1-12H,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8204 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -4.25728	SlogP: 3.1342	Reactive groups: 0

Topological Properties
Globularity: 0.000463321	Sterimol/B1: 2.14305	Sterimol/B2: 2.24883	Sterimol/B3: 3.57987
Sterimol/B4: 9.28265	Sterimol/L: 15.6841

Surface and Volume Properties
Accessible surface: 562.724	Positive charged surface: 392.303	Negative charged surface: 164.886	Volume: 307.125
Hydrophobic surface: 447.265	Hydrophilic surface: 115.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.