MMsINC Database Search


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MMsINC code: MMs00978607

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1cc(N2CC(=O)C(c3[nH]c4c(n3)cccc4)=C2N)ccc1C

InChI:

InChI=1/C18H16N4O2/c1-10-6-7-11(8-14(10)23)22-9-15(24)16(17(22)19)18-20-12-4-2-3-5-13(12)21-18/h2-8,23H,9,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4698 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.9387	SlogP: 2.29352	Reactive groups: 1

Topological Properties
Globularity: 0.0384453	Sterimol/B1: 3.1593	Sterimol/B2: 3.4734	Sterimol/B3: 4.1713
Sterimol/B4: 5.97561	Sterimol/L: 18.1335

Surface and Volume Properties
Accessible surface: 562.987	Positive charged surface: 356.642	Negative charged surface: 206.345	Volume: 298.25
Hydrophobic surface: 398.014	Hydrophilic surface: 164.973

Pharmacophoric Properties
Hydrogen bond donors: 4	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.