MMsINC Database Search


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MMsINC code: MMs00612503

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1cnc2n(ncc2c1NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H14N6/c1-2-6-14(7-3-1)23-17-15(11-22-23)16(20-12-21-17)19-10-13-5-4-8-18-9-13/h1-9,11-12H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.58 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -3.67031	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0324959	Sterimol/B1: 3.51745	Sterimol/B2: 3.55037	Sterimol/B3: 3.69186
Sterimol/B4: 5.22784	Sterimol/L: 18.4156

Surface and Volume Properties
Accessible surface: 554.39	Positive charged surface: 375.479	Negative charged surface: 172.888	Volume: 289
Hydrophobic surface: 457.903	Hydrophilic surface: 96.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.