MMsINC Database Search


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MMsINC code: MMs03081811

Type: Ionized
Formula: C₁₄H₁₇N₄O₄+

SMILES:

O=C1c2n3CC([NH3+])Cc3c(c2C(=O)C(=N)C1C)COC(=O)N

InChI:

InChI=1/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h5-6,16H,2-4,15H2,1H3,(H2,17,21)/p+1/b16-10-/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3681 kcal/mol

Physical Properties
Molecular Weight: 305.314 g/mol	logS: -1.58219	SlogP: -0.18236	Reactive groups: 0

Topological Properties
Globularity: 0.123466	Sterimol/B1: 2.38551	Sterimol/B2: 4.30514	Sterimol/B3: 4.3149
Sterimol/B4: 7.29404	Sterimol/L: 13.5223

Surface and Volume Properties
Accessible surface: 522.865	Positive charged surface: 373.216	Negative charged surface: 149.648	Volume: 271
Hydrophobic surface: 192.467	Hydrophilic surface: 330.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03081810
PUBCHEM-ZINC03873262