MMsINC Database Search


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MMsINC code: MMs03175060

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cn(c-2ncnc-2c1N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15N5/c19-17-15-18(21-11-20-15)23(12-22-17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.696 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.93389	SlogP: 3.0933	Reactive groups: 0

Topological Properties
Globularity: 0.274246	Sterimol/B1: 2.41143	Sterimol/B2: 4.32843	Sterimol/B3: 4.82746
Sterimol/B4: 9.2088	Sterimol/L: 12.4575

Surface and Volume Properties
Accessible surface: 522.14	Positive charged surface: 296.85	Negative charged surface: 225.29	Volume: 288.25
Hydrophobic surface: 367.969	Hydrophilic surface: 154.171

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.