MMsINC Database Search


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MMsINC code: MMs02196054

Type: Ionized
Formula: C₁₀H₉N₄O₂-

SMILES:

O=C([O-])c1nccn1CNc1cccnc1

InChI:

InChI=1/C10H10N4O2/c15-10(16)9-12-4-5-14(9)7-13-8-2-1-3-11-6-8/h1-6,13H,7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1495 kcal/mol

Physical Properties
Molecular Weight: 217.208 g/mol	logS: 0.01706	SlogP: -0.0224	Reactive groups: 0

Topological Properties
Globularity: 0.111162	Sterimol/B1: 2.36522	Sterimol/B2: 4.29143	Sterimol/B3: 4.36807
Sterimol/B4: 4.64675	Sterimol/L: 13.2762

Surface and Volume Properties
Accessible surface: 415.009	Positive charged surface: 247.316	Negative charged surface: 167.693	Volume: 196.5
Hydrophobic surface: 261.783	Hydrophilic surface: 153.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02196053
NANOSIN-ZINC01508875