MMsINC Database Search


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MMsINC code: MMs00075451

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cnc2n(ncc2c1N)-c1cc(ccc1)C

InChI:

InChI=1/C12H11N5/c1-8-3-2-4-9(5-8)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7506 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.55889	SlogP: 1.70612	Reactive groups: 0

Topological Properties
Globularity: 0.0291124	Sterimol/B1: 2.56139	Sterimol/B2: 2.9054	Sterimol/B3: 3.21915
Sterimol/B4: 5.74534	Sterimol/L: 13.9802

Surface and Volume Properties
Accessible surface: 436.32	Positive charged surface: 287.104	Negative charged surface: 143.681	Volume: 215.625
Hydrophobic surface: 295.09	Hydrophilic surface: 141.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.