MMsINC Database Search


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MMsINC code: MMs00139034

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1C)C)C

InChI:

InChI=1/C14H15N5/c1-9-4-5-12(10(2)6-9)18-13-11-7-17-19(3)14(11)16-8-15-13/h4-8H,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9591 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.79494	SlogP: 3.08294	Reactive groups: 0

Topological Properties
Globularity: 0.0205342	Sterimol/B1: 2.49398	Sterimol/B2: 2.78385	Sterimol/B3: 3.43836
Sterimol/B4: 5.8664	Sterimol/L: 15.5851

Surface and Volume Properties
Accessible surface: 489.738	Positive charged surface: 353.456	Negative charged surface: 130.726	Volume: 248.625
Hydrophobic surface: 413.559	Hydrophilic surface: 76.179

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.