MMsINC Database Search


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MMsINC code: MMs02354710

Type: Ionized
Formula: C₁₁H₁₁N₆O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=C3N(N=CN3)C(=O)c2nc1

InChI:

InChI=1/C11H11N6O5/c18-1-4-6(19)7(20)10(22-4)16-3-13-5-8(16)15-11-12-2-14-17(11)9(5)21/h2-4,6-7,10,18-19H,1H2,(H,12,14,15)/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4795 kcal/mol

Physical Properties
Molecular Weight: 307.246 g/mol	logS: -1.16432	SlogP: -1.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0963675	Sterimol/B1: 3.72352	Sterimol/B2: 4.05788	Sterimol/B3: 4.18896
Sterimol/B4: 5.38442	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 472.244	Positive charged surface: 299.678	Negative charged surface: 172.566	Volume: 242.625
Hydrophobic surface: 172.705	Hydrophilic surface: 299.539

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02354709
NCID-ZINC01731922