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MMsINC code: MMs03714422

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(OCC)C(=O)NC1=O

InChI:

InChI=1/C11H15N5O5/c1-2-20-7-4-16(11(19)13-10(7)18)9-3-6(14-15-12)8(5-17)21-9/h4,6,8-9,17H,2-3,5H2,1H3,(H,13,18,19)/t6-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1542 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -1.05824	SlogP: 0.2023	Reactive groups: 1

Topological Properties
Globularity: 0.142843	Sterimol/B1: 3.57188	Sterimol/B2: 3.778	Sterimol/B3: 5.32229
Sterimol/B4: 5.54374	Sterimol/L: 14.1942

Surface and Volume Properties
Accessible surface: 515.526	Positive charged surface: 316.883	Negative charged surface: 198.642	Volume: 250.125
Hydrophobic surface: 234.167	Hydrophilic surface: 281.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.