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MMsINC code: MMs03779590

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

O1C(CO)C2(N=[N+]=[N-])C(OC2)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H13N5O5/c1-5-2-16(10(19)13-8(5)18)9-7-11(4-20-7,14-15-12)6(3-17)21-9/h2,6-7,9,17H,3-4H2,1H3,(H,13,18,19)/t6-,7-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4824 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -0.75128	SlogP: -0.3929	Reactive groups: 1

Topological Properties
Globularity: 0.129067	Sterimol/B1: 2.94705	Sterimol/B2: 3.782	Sterimol/B3: 4.29653
Sterimol/B4: 5.16219	Sterimol/L: 14.0428

Surface and Volume Properties
Accessible surface: 476.164	Positive charged surface: 242.323	Negative charged surface: 191.509	Volume: 241.125
Hydrophobic surface: 208.972	Hydrophilic surface: 267.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.