MMsINC Database Search


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MMsINC code: MMs03533601

Type: Neutral
Formula: C₉H₁₄N₇O₃+

SMILES:

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

InChI:

InChI=1/C9H13N7O3/c1-14-4-5(11-8(14)13-12-7(10)18)15(2)9(19)16(3)6(4)17/h1-3H3,(H4,10,11,12,13,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4957 kcal/mol

Physical Properties
Molecular Weight: 268.257 g/mol	logS: -1.11227	SlogP: -1.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0135303	Sterimol/B1: 1.969	Sterimol/B2: 2.51144	Sterimol/B3: 2.51303
Sterimol/B4: 7.52017	Sterimol/L: 14.4084

Surface and Volume Properties
Accessible surface: 459.587	Positive charged surface: 359.346	Negative charged surface: 100.24	Volume: 229
Hydrophobic surface: 192.863	Hydrophilic surface: 266.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.