MMsINC Database Search


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MMsINC code: MMs01289840

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

OC(=O)c1ccc(NC=2NC(N=C(N=2)N)(C)C)cc1

InChI:

InChI=1/C12H15N5O2/c1-12(2)16-10(13)15-11(17-12)14-8-5-3-7(4-6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.4241 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -2.78087	SlogP: 0.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0573661	Sterimol/B1: 2.45457	Sterimol/B2: 4.18894	Sterimol/B3: 4.21659
Sterimol/B4: 5.12394	Sterimol/L: 14.961

Surface and Volume Properties
Accessible surface: 487.957	Positive charged surface: 323.391	Negative charged surface: 164.567	Volume: 240.875
Hydrophobic surface: 229.813	Hydrophilic surface: 258.144

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01289841
ENAMINE-ZINC03076957