MMsINC Database Search


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MMsINC code: MMs03779747

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-6-4-16(11(18)13-10(6)17)9-3-7(14-15-12)8(20-9)5-19-2/h4,7-9H,3,5H2,1-2H3,(H,13,17,18)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3446 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.00675	SlogP: 0.8823	Reactive groups: 1

Topological Properties
Globularity: 0.123332	Sterimol/B1: 2.52527	Sterimol/B2: 4.16607	Sterimol/B3: 4.94674
Sterimol/B4: 7.11465	Sterimol/L: 14.3011

Surface and Volume Properties
Accessible surface: 495.317	Positive charged surface: 312.843	Negative charged surface: 182.474	Volume: 243.625
Hydrophobic surface: 295.333	Hydrophilic surface: 199.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.