MMsINC Database Search


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MMsINC code: MMs03826314

Type: Neutral
Formula: C₁₁H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)Cc1[nH]ccn1)C

InChI:

InChI=1/C11H12N6O2/c1-15-9-8(10(18)16(2)11(15)19)17(6-14-9)5-7-12-3-4-13-7/h3-4,6H,5H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.94524 kcal/mol

Physical Properties
Molecular Weight: 260.257 g/mol	logS: -0.89227	SlogP: 0.5627	Reactive groups: 0

Topological Properties
Globularity: 0.123247	Sterimol/B1: 2.77237	Sterimol/B2: 2.90878	Sterimol/B3: 4.43235
Sterimol/B4: 6.7169	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 457.357	Positive charged surface: 370.672	Negative charged surface: 86.6858	Volume: 228.875
Hydrophobic surface: 304.879	Hydrophilic surface: 152.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.