MMsINC Database Search


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MMsINC code: MMs03516872

Type: Neutral
Formula: C₁₀H₁₆N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)C)NCCO)C

InChI:

InChI=1/C10H15N5O3/c1-13-6-7(12-9(13)11-4-5-16)14(2)10(18)15(3)8(6)17/h16H,4-5H2,1-3H3,(H,11,12,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2267 kcal/mol

Physical Properties
Molecular Weight: 254.27 g/mol	logS: -0.8596	SlogP: -0.7556	Reactive groups: 0

Topological Properties
Globularity: 0.0269322	Sterimol/B1: 1.969	Sterimol/B2: 2.54205	Sterimol/B3: 2.78009
Sterimol/B4: 7.5849	Sterimol/L: 14.2811

Surface and Volume Properties
Accessible surface: 467.848	Positive charged surface: 404.517	Negative charged surface: 63.3302	Volume: 229.75
Hydrophobic surface: 283.682	Hydrophilic surface: 184.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.