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MMsINC code: MMs03779771

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-5-4-16(11(19)13-10(5)18)8-3-7(14-15-12)9(20-8)6(2)17/h4,6-9,17H,3H2,1-2H3,(H,13,18,19)/t6-,7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4411 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.98878	SlogP: 0.6167	Reactive groups: 1

Topological Properties
Globularity: 0.158641	Sterimol/B1: 2.5059	Sterimol/B2: 4.30043	Sterimol/B3: 4.99622
Sterimol/B4: 6.35413	Sterimol/L: 12.8955

Surface and Volume Properties
Accessible surface: 479.181	Positive charged surface: 277.317	Negative charged surface: 201.864	Volume: 243
Hydrophobic surface: 245.681	Hydrophilic surface: 233.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.