MMsINC Database Search


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MMsINC code: MMs00353785

Type: Neutral
Formula: C₁₅H₁₁N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccncc1)cccc2

InChI:

InChI=1/C15H11N7/c1-2-4-12-11(3-1)13-14(18-12)19-15(22-20-13)21-17-9-10-5-7-16-8-6-10/h1-9H,(H2,18,19,21,22)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.487 kcal/mol

Physical Properties
Molecular Weight: 289.302 g/mol	logS: -4.11607	SlogP: 2.3471	Reactive groups: 0

Topological Properties
Globularity: 1.55208e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10235	Sterimol/B3: 2.93101
Sterimol/B4: 5.60601	Sterimol/L: 18.8058

Surface and Volume Properties
Accessible surface: 535.822	Positive charged surface: 335.57	Negative charged surface: 194.409	Volume: 265.5
Hydrophobic surface: 370.911	Hydrophilic surface: 164.911

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.