MMsINC Database Search


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MMsINC code: MMs03294076

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O(C)c1cc2N=C3N(N=C(N(CCO)CCO)C=C3)C(=O)c2cc1

InChI:

InChI=1/C16H18N4O4/c1-24-11-2-3-12-13(10-11)17-14-4-5-15(18-20(14)16(12)23)19(6-8-21)7-9-22/h2-5,10,21-22H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1327 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -2.65869	SlogP: 0.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0450868	Sterimol/B1: 3.67431	Sterimol/B2: 3.89401	Sterimol/B3: 4.55142
Sterimol/B4: 4.88813	Sterimol/L: 17.1711

Surface and Volume Properties
Accessible surface: 568.379	Positive charged surface: 423.222	Negative charged surface: 145.156	Volume: 299.875
Hydrophobic surface: 388.936	Hydrophilic surface: 179.443

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