MMsINC Database Search


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MMsINC code: MMs02357775

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

OC(c1ccccc1)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C12H11N5O/c13-10-8-11(15-6-14-10)17-12(16-8)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)=54.594 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -2.87482	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.126801	Sterimol/B1: 3.0103	Sterimol/B2: 3.48233	Sterimol/B3: 4.75202
Sterimol/B4: 5.41522	Sterimol/L: 13.0601

Surface and Volume Properties
Accessible surface: 450.643	Positive charged surface: 297.249	Negative charged surface: 153.394	Volume: 222.125
Hydrophobic surface: 237.868	Hydrophilic surface: 212.775

Pharmacophoric Properties
Hydrogen bond donors: 5	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.