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MMsINC code: MMs01574034

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C(N\N=C(\C)/c1cc([N+](=O)[O-])ccc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H17N5O3/c1-10(11-5-4-6-12(9-11)21(23)24)17-20-16(22)15-13-7-2-3-8-14(13)18-19-15/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.229 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -4.31231	SlogP: 2.35064	Reactive groups: 0

Topological Properties
Globularity: 0.0108611	Sterimol/B1: 1.969	Sterimol/B2: 2.9282	Sterimol/B3: 2.98422
Sterimol/B4: 8.0451	Sterimol/L: 17.5051

Surface and Volume Properties
Accessible surface: 571.571	Positive charged surface: 334.635	Negative charged surface: 236.936	Volume: 297.5
Hydrophobic surface: 369.322	Hydrophilic surface: 202.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.