MMsINC Database Search


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MMsINC code: MMs03081051

Type: Ionized
Formula: C₉H₁₀N₅O₄-

SMILES:

OC(C(O)C(=O)[O-])Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/p-1/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2826 kcal/mol

Physical Properties
Molecular Weight: 252.21 g/mol	logS: -1.2493	SlogP: -2.8534	Reactive groups: 0

Topological Properties
Globularity: 0.0670299	Sterimol/B1: 2.55723	Sterimol/B2: 2.89453	Sterimol/B3: 4.49819
Sterimol/B4: 6.64771	Sterimol/L: 13.8206

Surface and Volume Properties
Accessible surface: 425.935	Positive charged surface: 278.239	Negative charged surface: 147.696	Volume: 205.375
Hydrophobic surface: 135.21	Hydrophilic surface: 290.725

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03081050
PUBCHEM-ZINC03872191