MMsINC Database Search


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MMsINC code: MMs00475018

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

o1c2cc(N3C(=O)C(NC3=O)C(C)C)ccc2nc1-c1ccncc1

InChI:

InChI=1/C18H16N4O3/c1-10(2)15-17(23)22(18(24)21-15)12-3-4-13-14(9-12)25-16(20-13)11-5-7-19-8-6-11/h3-10,15H,1-2H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7922 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.64663	SlogP: 2.9706	Reactive groups: 0

Topological Properties
Globularity: 0.0285539	Sterimol/B1: 3.40943	Sterimol/B2: 3.59248	Sterimol/B3: 3.80662
Sterimol/B4: 5.85482	Sterimol/L: 18.1289

Surface and Volume Properties
Accessible surface: 564	Positive charged surface: 364.15	Negative charged surface: 199.851	Volume: 305.875
Hydrophobic surface: 387.512	Hydrophilic surface: 176.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.