MMsINC Database Search


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MMsINC code: MMs03075958

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-6-4-16(11(19)14-10(6)18)9-2-7(3-13-15-12)8(5-17)20-9/h4,7-9,17H,2-3,5H2,1H3,(H,14,18,19)/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1302 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.7379	SlogP: 0.4758	Reactive groups: 1

Topological Properties
Globularity: 0.141481	Sterimol/B1: 2.65586	Sterimol/B2: 4.76971	Sterimol/B3: 4.99097
Sterimol/B4: 5.56517	Sterimol/L: 14.2049

Surface and Volume Properties
Accessible surface: 488.426	Positive charged surface: 291.623	Negative charged surface: 196.803	Volume: 242.75
Hydrophobic surface: 239.761	Hydrophilic surface: 248.665

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