MMsINC Database Search


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MMsINC code: MMs00838326

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1NCC(OCC)=O

InChI:

InChI=1/C16H16N4O3/c1-2-23-14(22)10-18-16-15(11-3-5-12(21)6-4-11)19-13-9-17-7-8-20(13)16/h3-9,18,21H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.653 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.8803	SlogP: 2.0914	Reactive groups: 1

Topological Properties
Globularity: 0.0267466	Sterimol/B1: 2.66355	Sterimol/B2: 2.89232	Sterimol/B3: 3.71427
Sterimol/B4: 8.56996	Sterimol/L: 15.4977

Surface and Volume Properties
Accessible surface: 566.422	Positive charged surface: 377.43	Negative charged surface: 188.992	Volume: 286.5
Hydrophobic surface: 384.47	Hydrophilic surface: 181.952

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.