MMsINC Database Search


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MMsINC code: MMs02208851

Type: Ionized
Formula: C₁₀H₉N₄O₂-

SMILES:

O=C([O-])c1ncn(c1)CNc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5679 kcal/mol

Physical Properties
Molecular Weight: 217.208 g/mol	logS: -0.30404	SlogP: -0.0224	Reactive groups: 0

Topological Properties
Globularity: 0.0693754	Sterimol/B1: 2.56974	Sterimol/B2: 3.65121	Sterimol/B3: 3.85698
Sterimol/B4: 4.63487	Sterimol/L: 15.0686

Surface and Volume Properties
Accessible surface: 422.895	Positive charged surface: 253.292	Negative charged surface: 169.603	Volume: 197.875
Hydrophobic surface: 256.697	Hydrophilic surface: 166.198

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:

MMs02208850
NANOSIN-ZINC04645214