MMsINC Database Search


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MMsINC code: MMs02395741

Type: Ionized
Formula: C₉H₁₁N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2N

InChI:

InChI=1/C9H11N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-17H,1H2,(H2,10,11,12)/q-1/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7748 kcal/mol

Physical Properties
Molecular Weight: 267.225 g/mol	logS: -0.38628	SlogP: -2.0513	Reactive groups: 0

Topological Properties
Globularity: 0.111122	Sterimol/B1: 2.4809	Sterimol/B2: 3.75192	Sterimol/B3: 4.35347
Sterimol/B4: 5.54455	Sterimol/L: 13.6889

Surface and Volume Properties
Accessible surface: 437.944	Positive charged surface: 279.305	Negative charged surface: 158.638	Volume: 213.75
Hydrophobic surface: 136.389	Hydrophilic surface: 301.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02395740
NCID-ZINC04707892