MMsINC Database Search


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MMsINC code: MMs03580230

Type: Neutral
Formula: C₁₀H₁₁N₅O

SMILES:

Oc1[nH]c2c(cc(cc2)C)c1N=NC(N)=N

InChI:

InChI=1/C10H11N5O/c1-5-2-3-7-6(4-5)8(9(16)13-7)14-15-10(11)12/h2-4,13,16H,1H3,(H3,11,12)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2127 kcal/mol

Physical Properties
Molecular Weight: 217.232 g/mol	logS: -2.70223	SlogP: 2.15909	Reactive groups: 0

Topological Properties
Globularity: 0.0077763	Sterimol/B1: 2.2414	Sterimol/B2: 2.29602	Sterimol/B3: 2.52145
Sterimol/B4: 6.80238	Sterimol/L: 13.4144

Surface and Volume Properties
Accessible surface: 441.805	Positive charged surface: 270.865	Negative charged surface: 165.032	Volume: 199.75
Hydrophobic surface: 235.356	Hydrophilic surface: 206.449

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