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MMsINC code: MMs03431274

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O\N=C(\N)/C(C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C9H11N5O/c1-5(7(10)14-15)8-12-6-3-2-4-11-9(6)13-8/h2-5,15H,1H3,(H2,10,14)(H,11,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6783 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.9459	SlogP: 0.8078	Reactive groups: 0

Topological Properties
Globularity: 0.155884	Sterimol/B1: 1.98135	Sterimol/B2: 2.332	Sterimol/B3: 5.17353
Sterimol/B4: 5.43822	Sterimol/L: 12.0024

Surface and Volume Properties
Accessible surface: 412.304	Positive charged surface: 275.452	Negative charged surface: 136.853	Volume: 188.25
Hydrophobic surface: 208.479	Hydrophilic surface: 203.825

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.