MMsINC Database Search


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MMsINC code: MMs01738905

Type: Neutral
Formula: C₁₁H₁₀N₆O

SMILES:

O=C1NN=C(C=C1N)c1nc2c(n1C)ccnc2

InChI:

InChI=1/C11H10N6O/c1-17-9-2-3-13-5-8(9)14-10(17)7-4-6(12)11(18)16-15-7/h2-5H,1H3,(H2,12,15)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9544 kcal/mol

Physical Properties
Molecular Weight: 242.242 g/mol	logS: -1.36801	SlogP: 0.004	Reactive groups: 0

Topological Properties
Globularity: 0.00544474	Sterimol/B1: 1.969	Sterimol/B2: 2.10815	Sterimol/B3: 2.51277
Sterimol/B4: 6.94437	Sterimol/L: 14.0398

Surface and Volume Properties
Accessible surface: 433.956	Positive charged surface: 316.93	Negative charged surface: 117.025	Volume: 213.625
Hydrophobic surface: 244.92	Hydrophilic surface: 189.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.