MMsINC Database Search


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MMsINC code: MMs01742106

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)CCn1nc(cc1C)C

InChI:

InChI=1/C15H17N5O3/c1-11-8-12(2)19(18-11)7-6-15(21)17-16-10-13-4-3-5-14(9-13)20(22)23/h3-5,8-10H,6-7H2,1-2H3,(H,17,21)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0078 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -3.19357	SlogP: 2.21494	Reactive groups: 0

Topological Properties
Globularity: 0.0420647	Sterimol/B1: 2.37064	Sterimol/B2: 2.37089	Sterimol/B3: 4.90402
Sterimol/B4: 5.63025	Sterimol/L: 20.1804

Surface and Volume Properties
Accessible surface: 600.568	Positive charged surface: 336.556	Negative charged surface: 264.012	Volume: 296.375
Hydrophobic surface: 416.448	Hydrophilic surface: 184.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.