MMsINC Database Search


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MMsINC code: MMs03451844

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

N(/N=C(N)N)=C(\c1ccccc1N)/c1ccccc1

InChI:

InChI=1/C14H15N5/c15-12-9-5-4-8-11(12)13(18-19-14(16)17)10-6-2-1-3-7-10/h1-9H,15H2,(H4,16,17,19)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6451 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.7058	SlogP: 1.2946	Reactive groups: 0

Topological Properties
Globularity: 0.139401	Sterimol/B1: 3.10878	Sterimol/B2: 3.95292	Sterimol/B3: 4.42863
Sterimol/B4: 7.57336	Sterimol/L: 13.0047

Surface and Volume Properties
Accessible surface: 489.337	Positive charged surface: 314.48	Negative charged surface: 174.857	Volume: 250.5
Hydrophobic surface: 305.056	Hydrophilic surface: 184.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.