MMsINC Database Search


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MMsINC code: MMs02496492

Type: Neutral
Formula: C₁₁H₁₂N₄O₃

SMILES:

OC1C(O)C(n2c3ncncc3nc2)C=C1CO

InChI:

InChI=1/C11H12N4O3/c16-3-6-1-8(10(18)9(6)17)15-5-14-7-2-12-4-13-11(7)15/h1-2,4-5,8-10,16-18H,3H2/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6982 kcal/mol

Physical Properties
Molecular Weight: 248.242 g/mol	logS: -1.42258	SlogP: -0.883	Reactive groups: 0

Topological Properties
Globularity: 0.178965	Sterimol/B1: 2.79942	Sterimol/B2: 3.12877	Sterimol/B3: 4.18147
Sterimol/B4: 5.79927	Sterimol/L: 12.6314

Surface and Volume Properties
Accessible surface: 436.702	Positive charged surface: 335.229	Negative charged surface: 101.473	Volume: 217.375
Hydrophobic surface: 192.818	Hydrophilic surface: 243.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.