MMsINC Database Search


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MMsINC code: MMs02331232

Type: Ionized
Formula: C₁₀H₁₂N₅O₂-

SMILES:

O=C([O-])CCCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)4-2-1-3-7(16)17/h5-6H,1-4H2,(H,16,17)(H2,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0194 kcal/mol

Physical Properties
Molecular Weight: 234.239 g/mol	logS: -1.93984	SlogP: -0.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0549345	Sterimol/B1: 2.52602	Sterimol/B2: 2.63899	Sterimol/B3: 3.69916
Sterimol/B4: 6.70173	Sterimol/L: 14.8419

Surface and Volume Properties
Accessible surface: 447.811	Positive charged surface: 316.194	Negative charged surface: 131.617	Volume: 211.75
Hydrophobic surface: 193.166	Hydrophilic surface: 254.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02331231
NCID-ZINC01701755