MMsINC Database Search


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MMsINC code: MMs03944794

Type: Neutral
Formula: C₇H₁₀N₅O₂+

SMILES:

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

InChI:

InChI=1/C7H9N5O2/c1-8-6-9-3-4(10-6)12(2)7(14)11-5(3)13/h1-2H3,(H2,8,9,10)(H,11,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.1213 kcal/mol

Physical Properties
Molecular Weight: 196.19 g/mol	logS: -1.27412	SlogP: -0.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0185148	Sterimol/B1: 2.37506	Sterimol/B2: 2.37611	Sterimol/B3: 3.89003
Sterimol/B4: 4.95932	Sterimol/L: 12.1882

Surface and Volume Properties
Accessible surface: 375.14	Positive charged surface: 301.437	Negative charged surface: 73.703	Volume: 169.625
Hydrophobic surface: 156.025	Hydrophilic surface: 219.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.