MMsINC Database Search


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MMsINC code: MMs02610552

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

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

InChI:

InChI=1/C18H13N7/c1-2-7-20-14(4-1)15-12-16(25-18-21-8-3-9-22-18)24-17(23-15)13-5-10-19-11-6-13/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)=47.2491 kcal/mol

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

Topological Properties
Globularity: 0.000456713	Sterimol/B1: 2.14259	Sterimol/B2: 2.25831	Sterimol/B3: 5.33743
Sterimol/B4: 6.89772	Sterimol/L: 16.3859

Surface and Volume Properties
Accessible surface: 562.468	Positive charged surface: 390.171	Negative charged surface: 166.762	Volume: 309.875
Hydrophobic surface: 447.754	Hydrophilic surface: 114.714

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.