MMsINC Database Search


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MMsINC code: MMs00016105

Type: Ionized
Formula: C₈H₁₁N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=NC(=NC1=O)N

InChI:

InChI=1/C8H11N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-14H,1H2,(H2,9,11,16)/q-1/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.2021 kcal/mol

Physical Properties
Molecular Weight: 243.199 g/mol	logS: -0.30568	SlogP: -2.3578	Reactive groups: 0

Topological Properties
Globularity: 0.070942	Sterimol/B1: 2.65187	Sterimol/B2: 3.2317	Sterimol/B3: 3.50192
Sterimol/B4: 5.92663	Sterimol/L: 11.7542

Surface and Volume Properties
Accessible surface: 395.74	Positive charged surface: 256.344	Negative charged surface: 139.396	Volume: 193
Hydrophobic surface: 121.729	Hydrophilic surface: 274.011

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

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Parent related molecule:

MMs00016104
ACROSORGANICS-ZINC03861768