MMsINC Database Search


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MMsINC code: MMs02819975

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

OC(c1ccccc1)c1[nH]c2c(n1)nc(nc2)N

InChI:

InChI=1/C12H11N5O/c13-12-14-6-8-10(17-12)16-11(15-8)9(18)7-4-2-1-3-5-7/h1-6,9,18H,(H3,13,14,15,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2589 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -3.1653	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.105809	Sterimol/B1: 2.73737	Sterimol/B2: 3.20911	Sterimol/B3: 4.51792
Sterimol/B4: 5.74293	Sterimol/L: 13.4411

Surface and Volume Properties
Accessible surface: 452.763	Positive charged surface: 286.413	Negative charged surface: 166.35	Volume: 219.25
Hydrophobic surface: 257.788	Hydrophilic surface: 194.975

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.