MMsINC Database Search


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MMsINC code: MMs03106359

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1)CN1c2nc(OC)ncc2N=C(C)C1=O

InChI:

InChI=1/C16H16N4O3/c1-10-15(21)20(9-11-5-4-6-12(7-11)22-2)14-13(18-10)8-17-16(19-14)23-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7558 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.77734	SlogP: 2.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0983471	Sterimol/B1: 2.14845	Sterimol/B2: 2.81164	Sterimol/B3: 4.62984
Sterimol/B4: 10.1064	Sterimol/L: 15.0736

Surface and Volume Properties
Accessible surface: 544.024	Positive charged surface: 414.652	Negative charged surface: 129.372	Volume: 289.625
Hydrophobic surface: 449.384	Hydrophilic surface: 94.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.