MMsINC Database Search


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MMsINC code: MMs03438037

Type: Neutral
Formula: C₁₀H₁₆N₅O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCOC)NC)C

InChI:

InChI=1/C10H15N5O3/c1-11-9-12-7-6(15(9)4-5-18-3)8(16)13-10(17)14(7)2/h4-5H2,1-3H3,(H2,11,12,13,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.6815 kcal/mol

Physical Properties
Molecular Weight: 254.27 g/mol	logS: -1.31077	SlogP: -0.4437	Reactive groups: 0

Topological Properties
Globularity: 0.0752591	Sterimol/B1: 2.27232	Sterimol/B2: 2.98548	Sterimol/B3: 3.15896
Sterimol/B4: 8.82015	Sterimol/L: 13.5069

Surface and Volume Properties
Accessible surface: 469.239	Positive charged surface: 399.633	Negative charged surface: 69.6062	Volume: 231.625
Hydrophobic surface: 292.271	Hydrophilic surface: 176.968

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.