MMsINC Database Search


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MMsINC code: MMs02420414

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncc([N+](=O)[O-])cc1N

InChI:

InChI=1/C15H18N4O4/c1-22-13-4-3-10(7-14(13)23-2)5-6-17-15-12(16)8-11(9-18-15)19(20)21/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.755 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -2.6757	SlogP: 2.24377	Reactive groups: 0

Topological Properties
Globularity: 0.111844	Sterimol/B1: 2.29186	Sterimol/B2: 4.13393	Sterimol/B3: 4.55276
Sterimol/B4: 6.92462	Sterimol/L: 17.9861

Surface and Volume Properties
Accessible surface: 578.402	Positive charged surface: 407.446	Negative charged surface: 170.956	Volume: 292
Hydrophobic surface: 397.684	Hydrophilic surface: 180.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.