MMsINC Database Search


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MMsINC code: MMs02410770

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

Oc1cc(NC(NC(N)=N)=N)ccc1C(O)=O

InChI:

InChI=1/C9H11N5O3/c10-8(11)14-9(12)13-4-1-2-5(7(16)17)6(15)3-4/h1-3,15H,(H,16,17)(H6,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7981 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.77168	SlogP: -0.07986	Reactive groups: 0

Topological Properties
Globularity: 0.0272438	Sterimol/B1: 2.58425	Sterimol/B2: 2.93152	Sterimol/B3: 3.81589
Sterimol/B4: 4.42421	Sterimol/L: 15.2081

Surface and Volume Properties
Accessible surface: 436.21	Positive charged surface: 293.82	Negative charged surface: 142.391	Volume: 200.375
Hydrophobic surface: 104.639	Hydrophilic surface: 331.571

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.