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MMsINC code: MMs02392160

Type: Ionized
Formula: C₁₄H₁₅N₄O₄+

SMILES:

O=C1c2n3c(C4[NH2+]C4C3)c(c2C(=O)C(=N)C1C)COC(=O)N

InChI:

InChI=1/C14H14N4O4/c1-4-8(15)13(20)7-5(3-22-14(16)21)10-9-6(17-9)2-18(10)11(7)12(4)19/h4,6,9,15,17H,2-3H2,1H3,(H2,16,21)/p+1/b15-8+/t4-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.569 kcal/mol

Physical Properties
Molecular Weight: 303.298 g/mol	logS: -1.74514	SlogP: -0.25313	Reactive groups: 1

Topological Properties
Globularity: 0.112224	Sterimol/B1: 1.91801	Sterimol/B2: 2.20312	Sterimol/B3: 4.31982
Sterimol/B4: 8.87703	Sterimol/L: 12.8631

Surface and Volume Properties
Accessible surface: 515.672	Positive charged surface: 354.452	Negative charged surface: 161.22	Volume: 265.5
Hydrophobic surface: 174.44	Hydrophilic surface: 341.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02392159
NCID-ZINC04621821